1-(2,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 210517
• Molecular Formular: C25H21N3O4
• Molecular Mass: 427.45194
• Monoisotopic Mass: 427.15320617
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCc1occc1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCc1ccco1)OC
• InChI: InChI=1S/C25H21N3O4/c1-30-15-9-10-22(31-2)19(12-15)24-23-18(17-7-3-4-8-20(17)27-23)13-21(28-24)25(29)26-14-16-6-5-11-32-16/h3-13,27H,14H2,1-2H3,(H,26,29)
• InChIKey: OQCGCKNWCPURFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: 1-(2,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164266427
• PubChem CID: 5580017

CALCULATED PROPERTIES

• Acid pKa: 12.159848
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.835832
• LogD (pH = 7.4): 3.8358262
• Log P: 3.8358328
• Molar Refractivity: 119.6125 cm^3
• Polarizability: 49.314434 Å^3
• Polar Surface Area: 89.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds