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

• ChemBase ID: 225537
• Molecular Formular: C18H15N3O
• Molecular Mass: 289.3312
• Monoisotopic Mass: 289.12151212
• SMILES: c12ccn(c2cccc1C(=O)Nc1c2c([nH]cc2)ccc1)C
• Canonical SMILES: O=C(c1cccc2c1ccn2C)Nc1cccc2c1cc[nH]2
• InChI: InChI=1S/C18H15N3O/c1-21-11-9-12-13(4-2-7-17(12)21)18(22)20-16-6-3-5-15-14(16)8-10-19-15/h2-11,19H,1H3,(H,20,22)
• InChIKey: VAVACFCXNRKJNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281447
• PubChem CID: 71753326

CALCULATED PROPERTIES

• Acid pKa: 11.193625
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.4863298
• LogD (pH = 7.4): 3.4862642
• Log P: 3.4863307
• Molar Refractivity: 88.6612 cm^3
• Polarizability: 35.21298 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