N-(1H-indol-5-yl)-1-methyl-1H-indole-4-carboxamide

• ChemBase ID: 222765
• Molecular Formular: C18H15N3O
• Molecular Mass: 289.3312
• Monoisotopic Mass: 289.12151212
• SMILES: c12ccn(c2cccc1C(=O)Nc1cc2c([nH]cc2)cc1)C
• Canonical SMILES: O=C(c1cccc2c1ccn2C)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C18H15N3O/c1-21-10-8-14-15(3-2-4-17(14)21)18(22)20-13-5-6-16-12(11-13)7-9-19-16/h2-11,19H,1H3,(H,20,22)
• InChIKey: QRDFJDQXWIUDFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-5-yl)-1-methyl-1H-indole-4-carboxamide
• IUPAC Traditional name: N-(1H-indol-5-yl)-1-methylindole-4-carboxamide

Database IDs

• PubChem SID: 164278675
• PubChem CID: 45490458

CALCULATED PROPERTIES

• Acid pKa: 11.248414
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.48633
• LogD (pH = 7.4): 3.486272
• Log P: 3.4863307
• Molar Refractivity: 88.6612 cm^3
• Polarizability: 35.210125 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds