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

• ChemBase ID: 227556
• Molecular Formular: C20H19N3O
• Molecular Mass: 317.38436
• Monoisotopic Mass: 317.15281224
• SMILES: n1(c2c(cc1)c(C(=O)Nc1cc3[nH]ccc3cc1)ccc2)C(C)C
• Canonical SMILES: O=C(c1cccc2c1ccn2C(C)C)Nc1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C20H19N3O/c1-13(2)23-11-9-16-17(4-3-5-19(16)23)20(24)22-15-7-6-14-8-10-21-18(14)12-15/h3-13,21H,1-2H3,(H,22,24)
• InChIKey: FGQWHPKIXVGHQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283466
• PubChem CID: 71754685

CALCULATED PROPERTIES

• Acid pKa: 11.340232
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 4.259713
• LogD (pH = 7.4): 4.2596664
• Log P: 4.2597136
• Molar Refractivity: 97.8286 cm^3
• Polarizability: 38.904057 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