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

• ChemBase ID: 205275
• Molecular Formular: C27H23N3O2
• Molecular Mass: 421.49042
• Monoisotopic Mass: 421.17902699
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCCc1ccccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C27H23N3O2/c1-32-24-14-8-6-12-20(24)25-26-21(19-11-5-7-13-22(19)29-26)17-23(30-25)27(31)28-16-15-18-9-3-2-4-10-18/h2-14,17,29H,15-16H2,1H3,(H,28,31)
• InChIKey: LHHUQGZWGHKZQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261185
• PubChem CID: 5575721

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.2219176
• LogD (pH = 7.4): 5.221913
• Log P: 5.2219186
• Molar Refractivity: 125.5134 cm^3
• Polarizability: 51.914837 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• Acid pKa: 12.200005

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds