N-(1H-indol-4-yl)-1-(propan-2-yl)-1H-indole-6-carboxamide

• ChemBase ID: 228222
• Molecular Formular: C20H19N3O
• Molecular Mass: 317.38436
• Monoisotopic Mass: 317.15281224
• SMILES: n1(c2cc(C(=O)Nc3c4c([nH]cc4)ccc3)ccc2cc1)C(C)C
• Canonical SMILES: O=C(c1ccc2c(c1)n(cc2)C(C)C)Nc1cccc2c1cc[nH]2
• InChI: InChI=1S/C20H19N3O/c1-13(2)23-11-9-14-6-7-15(12-19(14)23)20(24)22-18-5-3-4-17-16(18)8-10-21-17/h3-13,21H,1-2H3,(H,22,24)
• InChIKey: VGOKBFQWUACIPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-4-yl)-1-(propan-2-yl)-1H-indole-6-carboxamide
• IUPAC Traditional name: N-(1H-indol-4-yl)-1-isopropylindole-6-carboxamide

Database IDs

• PubChem SID: 164284132
• PubChem CID: 71755337

CALCULATED PROPERTIES

• Acid pKa: 11.318394
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 4.259713
• LogD (pH = 7.4): 4.259664
• Log P: 4.2597136
• Molar Refractivity: 97.8286 cm^3
• Polarizability: 38.904564 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