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

• ChemBase ID: 204308
• Molecular Formular: C24H23N3O3
• Molecular Mass: 401.45772
• Monoisotopic Mass: 401.17394161
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCC1OCCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C24H23N3O3/c1-29-21-11-5-3-9-17(21)22-23-18(16-8-2-4-10-19(16)26-23)13-20(27-22)24(28)25-14-15-7-6-12-30-15/h2-5,8-11,13,15,26H,6-7,12,14H2,1H3,(H,25,28)
• InChIKey: HUIDWIYMNSZSIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260218
• PubChem CID: 5906572

CALCULATED PROPERTIES

• Acid pKa: 12.198541
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6273723
• LogD (pH = 7.4): 3.6273673
• Log P: 3.6273735
• Molar Refractivity: 114.4005 cm^3
• Polarizability: 47.70548 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds