1-(4-methoxyphenyl)-N-(2-phenylethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 208672
• Molecular Formular: C27H23N3O2
• Molecular Mass: 421.49042
• Monoisotopic Mass: 421.17902699
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)OC)C(=O)NCCc1ccccc1
• Canonical SMILES: COc1ccc(cc1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C27H23N3O2/c1-32-20-13-11-19(12-14-20)25-26-22(21-9-5-6-10-23(21)29-26)17-24(30-25)27(31)28-16-15-18-7-3-2-4-8-18/h2-14,17,29H,15-16H2,1H3,(H,28,31)
• InChIKey: GVGTYMXPUZMXNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-N-(2-phenylethyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: 1-(4-methoxyphenyl)-N-(2-phenylethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164264582
• PubChem CID: 5578191

CALCULATED PROPERTIES

• Acid pKa: 12.412929
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.221912
• LogD (pH = 7.4): 5.221915
• Log P: 5.2219186
• Molar Refractivity: 125.5134 cm^3
• Polarizability: 51.90733 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds