N-(1H-indol-6-yl)-1-(propan-2-yl)-1H-indole-6-carboxamide

• ChemBase ID: 228064
• Molecular Formular: C20H19N3O
• Molecular Mass: 317.38436
• Monoisotopic Mass: 317.15281224
• SMILES: n1(c2cc(C(=O)Nc3cc4[nH]ccc4cc3)ccc2cc1)C(C)C
• Canonical SMILES: O=C(c1ccc2c(c1)n(cc2)C(C)C)Nc1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C20H19N3O/c1-13(2)23-10-8-15-3-4-16(11-19(15)23)20(24)22-17-6-5-14-7-9-21-18(14)12-17/h3-13,21H,1-2H3,(H,22,24)
• InChIKey: SPFLHNAETPOMAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-6-yl)-1-(propan-2-yl)-1H-indole-6-carboxamide
• IUPAC Traditional name: N-(1H-indol-6-yl)-1-isopropylindole-6-carboxamide

Database IDs

• PubChem SID: 164283974
• PubChem CID: 71755181

CALCULATED PROPERTIES

• Acid pKa: 11.4663105
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 4.259713
• LogD (pH = 7.4): 4.2596784
• Log P: 4.2597136
• Molar Refractivity: 97.8286 cm^3
• Polarizability: 38.90192 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds