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

• ChemBase ID: 203959
• Molecular Formular: C25H25N3O4
• Molecular Mass: 431.4837
• Monoisotopic Mass: 431.1845063
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCC1OCCC1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C25H25N3O4/c1-30-21-11-5-9-17(24(21)31-2)22-23-18(16-8-3-4-10-19(16)27-23)13-20(28-22)25(29)26-14-15-7-6-12-32-15/h3-5,8-11,13,15,27H,6-7,12,14H2,1-2H3,(H,26,29)
• InChIKey: QMQVWVOZXZIEPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259869
• PubChem CID: 5927253

CALCULATED PROPERTIES

• Acid pKa: 12.166535
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.4697013
• LogD (pH = 7.4): 3.4696956
• Log P: 3.4697022
• Molar Refractivity: 120.8637 cm^3
• Polarizability: 50.19159 Å^3
• Polar Surface Area: 85.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds