N-[2-(1H-indol-3-yl)ethyl]-1-methyl-1H-indole-5-carboxamide

• ChemBase ID: 222757
• Molecular Formular: C20H19N3O
• Molecular Mass: 317.38436
• Monoisotopic Mass: 317.15281224
• SMILES: n1(c2c(cc1)cc(C(=O)NCCc1c[nH]c3c1cccc3)cc2)C
• Canonical SMILES: O=C(c1ccc2c(c1)ccn2C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H19N3O/c1-23-11-9-14-12-15(6-7-19(14)23)20(24)21-10-8-16-13-22-18-5-3-2-4-17(16)18/h2-7,9,11-13,22H,8,10H2,1H3,(H,21,24)
• InChIKey: RDHPZPXGBVMOEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-1-methyl-1H-indole-5-carboxamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-1-methylindole-5-carboxamide

Database IDs

• PubChem SID: 164278667
• PubChem CID: 45490452

CALCULATED PROPERTIES

• Acid pKa: 14.955763
• 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: 38.704906 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