1H-Indole-2-carboxamide, N-(2-((4,5,8,8a-tetrahydro-7-methyl-4-oxocyclopropa(C)pyrrolo(3,2-e)indol-2(1H)-yl)carbonyl)-1H-indol-5-yl)-, (+-)-

Base Information

• Chemical Name: 1H-Indole-2-carboxamide, N-(2-((4,5,8,8a-tetrahydro-7-methyl-4-oxocyclopropa(C)pyrrolo(3,2-e)indol-2(1H)-yl)carbonyl)-1H-indol-5-yl)-, (+-)-
• CAS No.: 104713-40-8
• Molecular Formula: C₃₀H₂₃N₅O₃
• Molecular Weight: 501.544
• DSSTox Substance ID: DTXSID201023378
• ChEMBL ID: CHEMBL277314
• Mol file: 104713-40-8.mol

Synonyms:U 68415;U 71184;U 71184, (+-)-isomer;U 71185;U-68415;U-71,184;U-71,185

Chemical Property of 1H-Indole-2-carboxamide, N-(2-((4,5,8,8a-tetrahydro-7-methyl-4-oxocyclopropa(C)pyrrolo(3,2-e)indol-2(1H)-yl)carbonyl)-1H-indol-5-yl)-, (+-)-

Chemical Property:

• Vapor Pressure: 9.32E-27mmHg at 25°C
• Boiling Point: 816.6°Cat760mmHg
• Flash Point: 447.7°C
• PSA: 113.85000
• Density: 1.57g/cm³
• LogP: 5.04280
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 501.18008961
• Heavy Atom Count: 38
• Complexity: 1090

Purity/Quality:

95% ^*data from raw suppliers

1H-INDOLE-2-CARBOXAMIDE, N-(2-((4,5,8,8A-TETRAHYDRO-7-METHYL-4-OXOCYCL OPROPA(C)PYRROLO(3,2-E)INDOL-2(1H)-YL)CARBONYL)-1H-INDOL-5-YL)-, (+-)- 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CNC2=C1C34CC3CN(C4=CC2=O)C(=O)C5=CC6=C(N5)C=CC(=C6)NC(=O)C7=CC8=CC=CC=C8N7

Technology Process of 1H-Indole-2-carboxamide, N-(2-((4,5,8,8a-tetrahydro-7-methyl-4-oxocyclopropa(C)pyrrolo(3,2-e)indol-2(1H)-yl)carbonyl)-1H-indol-5-yl)-, (+-)-

There total 19 articles about 1H-Indole-2-carboxamide, N-(2-((4,5,8,8a-tetrahydro-7-methyl-4-oxocyclopropa(C)pyrrolo(3,2-e)indol-2(1H)-yl)carbonyl)-1H-indol-5-yl)-, (+-)- which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

3-nitro-4-chlorophenol (610-78-6) → 2-({5-[(1H-indol-2-ylcarbonyl)amino]-1H-indol-2-yl}carbonyl)-1,2,8,8a-tetrahydro-7-methylcyclopropa[c]pyrrolo[3,2-e]indol-4(5H)-one (104713-40-8)

Guidance literature:

Multi-step reaction with 14 steps

1: 96 percent / K₂CO₃ / acetone; dimethylformamide / 64 h / Ambient temperature

2: 77 percent / NaH / dimethylsulfoxide / 24 h / 105 - 115 °C

3: 40 percent / diisobutylaluminum hydride / tetrahydrofuran / 2.3 h / Ambient temperature

4: 69 percent / hydrogen / 84.5percent PtO₂ / ethanol / 2.75 h / 2327.2 Torr

5: 111 g / pyridine / 1.42 h / 5 °C

6: 1.) sodium acetate, 2.) triethylamine / 1.) ethanol, reflux, 20 h, 2.) methylene chloride

7: 64 percent / nitric acid / nitromethane / 0.67 h / 0 °C

8: 81 percent / hydrogen / 84.5percent PtO₂ / tetrahydrofuran; ethanol / 2 h / 2068.6 Torr

9: 1.) sulfuryl chloride, 2.) 1,8-bis(dimethylamino)naphthalene / 1.) methylene chloride, -70 deg C, 45 min, 2.) -70 deg C, 4 h

10: 90 percent / borane-methyl sulfide, 4-Angstroem molecular sieves / tetrahydrofuran / 3 h / Heating

11: sodium bis(2-methoxyethoxy)aluminum hydride / tetrahydrofuran; toluene

12: 72 percent / 1-ethyl-3-<3-(dimethylamino)propyl>carbodiimide hydrochloride / dimethylformamide / 72 h / Ambient temperature

13: (dimethylamino)pyridine / pyridine / 0.17 h / Ambient temperature

14: 1.) trimethylsilyl chloride, NaI, 2.) triethylamine / 1.) acetonitrile, benzonitrile, 65 deg C, 45 min, reflux, 15 min

With pyridine; dmap; chloro-trimethyl-silane; sulfuryl dichloride; dimethylsulfide borane complex; 4 A molecular sieve; hydrogen; nitric acid; sodium acetate; N,N,N',N'-tetramethyl-1,8-diaminonaphthalene; sodium hydride; diisobutylaluminium hydride; potassium carbonate; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; sodium bis(2-methoxyethoxy)aluminium dihydride; sodium iodide; platinum(IV) oxide; In tetrahydrofuran; pyridine; nitromethane; ethanol; dimethyl sulfoxide; N,N-dimethyl-formamide; acetone; toluene;

DOI:10.1021/jm00398a017

Reference yield:

4-nitro-1H-indole-2-carboxylic acid ethyl ester (4993-93-5) → 2-({5-[(1H-indol-2-ylcarbonyl)amino]-1H-indol-2-yl}carbonyl)-1,2,8,8a-tetrahydro-7-methylcyclopropa[c]pyrrolo[3,2-e]indol-4(5H)-one (104713-40-8)

Guidance literature:

Multi-step reaction with 6 steps

1: 83 percent / hydrogen / PtO₂ / ethanol; tetrahydrofuran / 3.25 h / 724.01 Torr

2: 48 percent / 1-ethyl-3-<3-(dimethylamino)propyl>carbodiimide hydrochloride / dimethylformamide / 48 h

3: 78 percent / aq. NaOH / methanol; dimethylformamide / 0.5 h / 40 - 50 °C

4: 72 percent / 1-ethyl-3-<3-(dimethylamino)propyl>carbodiimide hydrochloride / dimethylformamide / 72 h / Ambient temperature

5: (dimethylamino)pyridine / pyridine / 0.17 h / Ambient temperature

6: 1.) trimethylsilyl chloride, NaI, 2.) triethylamine / 1.) acetonitrile, benzonitrile, 65 deg C, 45 min, reflux, 15 min

With dmap; sodium hydroxide; chloro-trimethyl-silane; hydrogen; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; sodium iodide; platinum(IV) oxide; In tetrahydrofuran; pyridine; methanol; ethanol; N,N-dimethyl-formamide;

DOI:10.1021/jm00398a017

Reference yield:

2-[4-(benzyloxy)-2-nitrophenyl]propane-1,3-diol (106014-83-9) → 2-({5-[(1H-indol-2-ylcarbonyl)amino]-1H-indol-2-yl}carbonyl)-1,2,8,8a-tetrahydro-7-methylcyclopropa[c]pyrrolo[3,2-e]indol-4(5H)-one (104713-40-8)

Guidance literature:

Multi-step reaction with 11 steps

1: 69 percent / hydrogen / 84.5percent PtO₂ / ethanol / 2.75 h / 2327.2 Torr

2: 111 g / pyridine / 1.42 h / 5 °C

3: 1.) sodium acetate, 2.) triethylamine / 1.) ethanol, reflux, 20 h, 2.) methylene chloride

4: 64 percent / nitric acid / nitromethane / 0.67 h / 0 °C

5: 81 percent / hydrogen / 84.5percent PtO₂ / tetrahydrofuran; ethanol / 2 h / 2068.6 Torr

6: 1.) sulfuryl chloride, 2.) 1,8-bis(dimethylamino)naphthalene / 1.) methylene chloride, -70 deg C, 45 min, 2.) -70 deg C, 4 h

7: 90 percent / borane-methyl sulfide, 4-Angstroem molecular sieves / tetrahydrofuran / 3 h / Heating

8: sodium bis(2-methoxyethoxy)aluminum hydride / tetrahydrofuran; toluene

9: 72 percent / 1-ethyl-3-<3-(dimethylamino)propyl>carbodiimide hydrochloride / dimethylformamide / 72 h / Ambient temperature

10: (dimethylamino)pyridine / pyridine / 0.17 h / Ambient temperature

11: 1.) trimethylsilyl chloride, NaI, 2.) triethylamine / 1.) acetonitrile, benzonitrile, 65 deg C, 45 min, reflux, 15 min

With pyridine; dmap; chloro-trimethyl-silane; sulfuryl dichloride; dimethylsulfide borane complex; 4 A molecular sieve; hydrogen; nitric acid; sodium acetate; N,N,N',N'-tetramethyl-1,8-diaminonaphthalene; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; sodium bis(2-methoxyethoxy)aluminium dihydride; sodium iodide; platinum(IV) oxide; In tetrahydrofuran; pyridine; nitromethane; ethanol; N,N-dimethyl-formamide; toluene;

DOI:10.1021/jm00398a017

upstream raw materials:

Methanesulfonic acid 5-benzyloxy-3-{4-[(1H-indole-2-carbonyl)-amino]-1H-indole-2-carbonyl}-8-methyl-1,2,3,6-tetrahydro-pyrrolo[3,2-e]indol-1-ylmethyl ester

3-nitro-4-chlorophenol

4-nitro-1H-indole-2-carboxylic acid ethyl ester

2-[4-(benzyloxy)-2-nitrophenyl]propane-1,3-diol

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