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

• ChemBase ID: 222769
• Molecular Formular: C20H19N3O
• Molecular Mass: 317.38436
• Monoisotopic Mass: 317.15281224
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1cc2c(n1C)cccc2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H19N3O/c1-23-18-9-5-2-6-14(18)12-19(23)20(24)21-11-10-15-13-22-17-8-4-3-7-16(15)17/h2-9,12-13,22H,10-11H2,1H3,(H,21,24)
• InChIKey: PHSFDRWJLIFKQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278679
• PubChem CID: 45490460

CALCULATED PROPERTIES

• Acid pKa: 15.715626
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.4018977
• LogD (pH = 7.4): 3.4018977
• Log P: 3.4018977
• Molar Refractivity: 96.3479 cm^3
• Polarizability: 38.71252 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