5-methoxy-1-methyl-N-(1-methyl-1H-indol-4-yl)-1H-indole-3-carboxamide

• ChemBase ID: 228202
• Molecular Formular: C20H19N3O2
• Molecular Mass: 333.38376
• Monoisotopic Mass: 333.14772686
• SMILES: c1(c2c(n(c1)C)ccc(c2)OC)C(=O)Nc1c2ccn(c2ccc1)C
• Canonical SMILES: COc1ccc2c(c1)c(cn2C)C(=O)Nc1cccc2c1ccn2C
• InChI: InChI=1S/C20H19N3O2/c1-22-10-9-14-17(5-4-6-18(14)22)21-20(24)16-12-23(2)19-8-7-13(25-3)11-15(16)19/h4-12H,1-3H3,(H,21,24)
• InChIKey: XEKUUOPPHNAJDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1-methyl-N-(1-methyl-1H-indol-4-yl)-1H-indole-3-carboxamide
• IUPAC Traditional name: 5-methoxy-1-methyl-N-(1-methylindol-4-yl)indole-3-carboxamide

Database IDs

• PubChem SID: 164284112
• PubChem CID: 71755317

CALCULATED PROPERTIES

• Acid pKa: 11.247278
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5523348
• LogD (pH = 7.4): 3.5522768
• Log P: 3.5523355
• Molar Refractivity: 100.0211 cm^3
• Polarizability: 39.44746 Å^3
• Polar Surface Area: 48.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds