N-[2-(1H-indol-3-yl)ethyl]-1H-indole-6-carboxamide

• ChemBase ID: 219176
• Molecular Formular: C19H17N3O
• Molecular Mass: 303.35778
• Monoisotopic Mass: 303.13716218
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)c1cc2[nH]ccc2cc1
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]cc2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H17N3O/c23-19(14-6-5-13-7-9-20-18(13)11-14)21-10-8-15-12-22-17-4-2-1-3-16(15)17/h1-7,9,11-12,20,22H,8,10H2,(H,21,23)
• InChIKey: IFZPZAVTKDFZFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-1H-indole-6-carboxamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-1H-indole-6-carboxamide

Database IDs

• PubChem SID: 164275086
• PubChem CID: 16409093

CALCULATED PROPERTIES

• Acid pKa: 14.717819
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 3.2582204
• LogD (pH = 7.4): 3.2582204
• Log P: 3.2582204
• Molar Refractivity: 91.5737 cm^3
• Polarizability: 36.94591 Å^3
• Polar Surface Area: 60.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds