Methyl 3-(1H-indol-3-yl)propanoate

HCID 21711

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Basic information

CAS: 5548-09-4
Standard SMILES: COC(=O)CCc1c[nH]c2ccccc12
InChIKey: BAYIDMGOQRXHBC-UHFFFAOYSA-N
Molecular formula: C12H13NO2
Average molar mass: 203.24 g/mol
Monoisotopic mass: 203.09462866

Names & identifiers

Preferred name: Methyl 3-(1H-indol-3-yl)propanoate
IUPAC: methyl 3-(1H-indol-3-yl)propanoate
English name: 1H-Indole-3-propionic acid methyl ester
Molecular formula: C12H13NO2
Molecular weight: 203.24

Names & synonyms

Methyl 3-(1H-indol-3-yl)propanoate5548-09-41H-Indole-3-propanoic acid, methyl esterMethyl indole-3-propanoatePR3BRO222FNSC-56004RefChem:1089374Methyl 3-(indol-3-yl)propionateMethyl indole-3-propionate3-(1H-Indol-3-yl)-propionic acid methyl esterMFCD00022778Methyl 3-indolepropionate

Show more names

INDOLE-3-PROPIONIC ACIDMETHYL ESTER (IPAMe)

INDOLE-3-PROPIONIC ACID, METHYL ESTERMethyl 1H-Indole-3-propanoate1H-Indole-3-propionic acid methyl esterPropionic acid, 3-(3-indolyl)-, methyl esterMethyl .beta.-(3-indolyl)-propionatemethyl 3-indol-3-ylpropanoateMethyl 3-(3-indolyl)propanoateMethyl beta-(3-indolyl)-propionate

Database identifiers

CAS: 5548-09-4
PubChem CID: 21711
DTXSID: DTXSID50204056
ChEMBL: CHEMBL388749
UNII: PR3BRO222F
Nikkaji: J41.074H

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 42.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 15
Formal charge: 0
Complexity: 230

Physicochemical properties

Melting point: 79 · 79-80 °C
Boiling point: 355.8 · 355.8±17.0 °C(Predicted)
Density: 1.187 · 1.187±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 17.11 · 17.11±0.30(Predicted)
Appearance: Light yellow to yellow Solid
InChI: InChI=1S/C12H13NO2/c1-15-12(14)7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,13H,6-7H2,1H3
InChIKey: BAYIDMGOQRXHBC-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC=C2)C(CCC(OC)=O)=C1
FDA UNII: 3 BRO222F · PR3BRO222F
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338