N-[2-(1H-indol-3-yl)ethyl]-1-methyl-1H-indole-4-carboxamide

• ChemBase ID: 222812
• Molecular Formular: C20H19N3O
• Molecular Mass: 317.38436
• Monoisotopic Mass: 317.15281224
• SMILES: c12ccn(c1cccc2C(=O)NCCc1c[nH]c2c1cccc2)C
• Canonical SMILES: O=C(c1cccc2c1ccn2C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H19N3O/c1-23-12-10-16-17(6-4-8-19(16)23)20(24)21-11-9-14-13-22-18-7-3-2-5-15(14)18/h2-8,10,12-13,22H,9,11H2,1H3,(H,21,24)
• InChIKey: GQWOJWGJAIYARF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-1-methyl-1H-indole-4-carboxamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-1-methylindole-4-carboxamide

Database IDs

• PubChem SID: 164278722
• PubChem CID: 45490493

CALCULATED PROPERTIES

• Acid pKa: 15.268687
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.4818964
• LogD (pH = 7.4): 3.4818966
• Log P: 3.4818966
• Molar Refractivity: 96.4704 cm^3
• Polarizability: 38.70988 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds