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

• ChemBase ID: 225516
• Molecular Formular: C18H15N3O
• Molecular Mass: 289.3312
• Monoisotopic Mass: 289.12151212
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)Nc1c2c([nH]cc2)ccc1
• Canonical SMILES: O=C(c1cc2c(n1C)cccc2)Nc1cccc2c1cc[nH]2
• InChI: InChI=1S/C18H15N3O/c1-21-16-8-3-2-5-12(16)11-17(21)18(22)20-15-7-4-6-14-13(15)9-10-19-14/h2-11,19H,1H3,(H,20,22)
• InChIKey: OIMKMYMXJFKRAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-4-yl)-1-methyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N-(1H-indol-4-yl)-1-methylindole-2-carboxamide

Database IDs

• PubChem SID: 164281426
• PubChem CID: 56763706

CALCULATED PROPERTIES

• Acid pKa: 11.930776
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.4063315
• LogD (pH = 7.4): 3.4063196
• Log P: 3.4063318
• Molar Refractivity: 88.5387 cm^3
• Polarizability: 35.21628 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