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Basic Information
CAS No.: 24955-83-7
Name: 3-dimethylamino-1-(1H-indol-3-yl)propan-1-one
Molecular Structure:
Molecular Structure of 24955-83-7 (3-dimethylamino-1-(1H-indol-3-yl)propan-1-one)
Formula: C13H16 N2 O
Molecular Weight: 216.283
Synonyms: 1-Propanone,3-(dimethylamino)-1-indol-3-yl- (6CI,7CI,8CI);3-(3-Dimethylaminopropionyl)indole; NSC 80681
Density: 1.137g/cm3
Melting Point: 128-130 °C
Boiling Point: 389.3°Cat760mmHg
Flash Point: 189.2°C
Hazard Symbols: A poison.
Safety: A poison by intravenous route. When heated to decomposition it emits toxic vapors of NOx.
PSA: 36.10000
LogP: 2.30230
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Chemistry

Molecule structure of 5-Dimethylamino-3-piperidinoacetylindole (CAS NO.24955-83-7):

IUPAC Name: 3-(Dimethylamino)-1-(1H-indol-3-yl)propan-1-one 
Molecular Weight: 216.27894 g/mol
Molecular Formula: C13H16N2O 
Density: 1.137 g/cm3 
Boiling Point: 389.3 °C at 760 mmHg 
Flash Point: 189.2 °C
Index of Refraction: 1.612
Molar Refractivity: 66.17 cm3
Molar Volume: 190.1 cm3
Polarizability: 26.23×10-24 cm3
Surface Tension: 48.1 dyne/cm 
Enthalpy of Vaporization: 63.86 kJ/mol
Vapour Pressure: 2.88E-06 mmHg at 25 °C
XLogP3: 2
H-Bond Donor: 1
H-Bond Acceptor: 2
Rotatable Bond Count: 4
Tautomer Count: 5
Exact Mass: 216.126263
MonoIsotopic Mass: 216.126263
Topological Polar Surface Area: 36.1
Heavy Atom Count: 16
Complexity: 252
Canonical SMILES: CN(C)CCC(=O)C1=CNC2=CC=CC=C21
InChI: InChI=1S/C13H16N2O/c1-15(2)8-7-13(16)11-9-14-12-6-4-3-5-10(11)12/h3-6,9,14H,7-8H2,1-2H3
InChIKey of 5-Dimethylamino-3-piperidinoacetylindole (CAS NO.24955-83-7): LAHVNBMMXFLOQD-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

ivn-mus LD50:180 mg/kg

     CSLNX*    U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) NX#01093 .

Safety Profile

A poison by intravenous route. When heated to decomposition it emits toxic vapors of NOx.

Specification

 5-Dimethylamino-3-piperidinoacetylindole (CAS NO.24955-83-7) is also named as 3-(3-Dimethylaminopropionyl)indole ; 3-(beta-Dimethylaminopropionyl)-indole ; 5-22-13-00047 (Beilstein Handbook Reference) ; BRN 0166177 ; Indole, 3-(3-dimethylaminopropionyl)- ; NSC 80681 ; 1-Propanone, 3-(dimethylamino)-1-(1H-indol-3-yl)- (9CI) ; 1-Propanone, 3-(dimethylamino)-1-indol-3-yl- (6CI,7CI,8CI) .