(1S,3S)-Methyl 1-isobutyl-7-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-B]indole-3-carboxylate

Base Information

• Chemical Name: (1S,3S)-Methyl 1-isobutyl-7-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-B]indole-3-carboxylate
• CAS No.: 107447-05-2
• Molecular Formula: C18H24N2O3
• Molecular Weight: 316.39
• DSSTox Substance ID: DTXSID10558441
• Nikkaji Number: J2.563.696A
• Wikidata: Q82440747
• Mol file: 107447-05-2.mol

Synonyms:107447-05-2;(1S,3S)-METHYL 1-ISOBUTYL-7-METHOXY-2,3,4,9-TETRAHYDRO-1H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLATE;methyl (1S,3S)-7-methoxy-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;GFAFAJSUIGSPDS-HOTGVXAUSA-N;SCHEMBL16645194;DTXSID10558441;CS-M0884;(1S,3S)-methyl1-isobutyl-7-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;(1S,3S)-methyl-1-isobutyl-7-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;(1S,3S)-methyl-1-isobutyl-7-methoxy-2,3,4,9-tetrahydro-1H- beta-carboline-3-carboxylate;cis-1-isobutyl-7-methoxy-3-methoxycarbonyl-1,2,3,4-tetrahydro-beta-carboline;Methyl (1S,3S)-7-methoxy-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylate

Chemical Property of (1S,3S)-Methyl 1-isobutyl-7-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-B]indole-3-carboxylate

Chemical Property:

• Melting Point: 157 °C
• Boiling Point: 472.7±45.0 °C(Predicted)
• PKA: 17.46±0.60(Predicted)
• PSA: 63.35000
• Density: 1.140±0.06 g/cm3(Predicted)
• LogP: 3.27980
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 316.17869263
• Heavy Atom Count: 23
• Complexity: 429

Purity/Quality:

NLT 98% ^*data from raw suppliers

(1S,3S)-methyl1-isobutyl-7-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CC1C2=C(CC(N1)C(=O)OC)C3=C(N2)C=C(C=C3)OC
• Isomeric SMILES: CC(C)C[C@H]1C2=C(C[C@H](N1)C(=O)OC)C3=C(N2)C=C(C=C3)OC

Technology Process of (1S,3S)-Methyl 1-isobutyl-7-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-B]indole-3-carboxylate

There total 10 articles about (1S,3S)-Methyl 1-isobutyl-7-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-B]indole-3-carboxylate 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: 63.5%

(S)-methyl 2-amino-3-(6-methoxy-1H-indol-3-yl)propanoate (107447-04-1) + isovaleraldehyde (590-86-3) → (1S,3R)-methyl-1-isobutyl-7-methoxy-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylate + (1S,3S)-methyl-1-isobutyl-7-methoxy-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylate (107447-05-2)

Guidance literature:

With trifluoroacetic acid; In dichloromethane; at -30 - -25 ℃; for 1.08333h; Inert atmosphere;

Reference yield: 63.5%

(S)-methyl 2-{[(benzyloxy)carbonyl]amino}-3-(6-methoxy-1H-indol-3-yl)propanoate (1017238-28-6) + (S)-methyl 2-amino-3-(6-methoxy-1H-indol-3-yl)propanoate (107447-04-1) + isovaleraldehyde (590-86-3) → (1S,3R)-methyl-1-isobutyl-7-methoxy-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylate + (1S,3S)-methyl-1-isobutyl-7-methoxy-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylate (107447-05-2)

Guidance literature:

(S)-methyl 2-{[(benzyloxy)carbonyl]amino}-3-(6-methoxy-1H-indol-3-yl)propanoate; With palladium 10% on activated carbon; hydrogen; In methanol; at 20 ℃; for 24h;

(S)-methyl 2-amino-3-(6-methoxy-1H-indol-3-yl)propanoate; isovaleraldehyde; With trifluoroacetic acid; In dichloromethane; at -30 - -25 ℃; for 1.5h; Inert atmosphere;

DOI:10.1016/j.bmcl.2015.11.077

Reference yield: 34.0%

(S)-methyl 2-amino-3-(6-methoxy-1H-indol-3-yl)propanoate (107447-04-1) + isovaleraldehyde (590-86-3) → (1S,3S)-methyl-1-isobutyl-7-methoxy-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylate (107447-05-2)

Guidance literature:

With trifluoroacetic acid; In dichloromethane; at 20 ℃; for 1.5h;

DOI:10.1016/j.tetlet.2007.12.130

upstream raw materials:

(S)-methyl 2-amino-3-(6-methoxy-1H-indol-3-yl)propanoate

isovaleraldehyde

N_b-methoxycarbonyl-6-methoxy-L-tryptophan methyl ester

(2S,3aR)-8-Acetyl-3,3a,8,8a-tetrahydro-2H-pyrrolo[2,3-b]indole-1,2-dicarboxylic acid dimethyl ester

Downstream raw materials:

(1S,3S)-2-((S)-1-Benzyloxycarbonyl-pyrrolidine-2-carbonyl)-1-isobutyl-7-methoxy-2,3,4,9-tetrahydro-1H-β-carboline-3-carboxylic acid methyl ester

(3S,6S,12aS)-6-isobutyl-9-methoxy-3-methyl-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione

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