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

• ChemBase ID: 205700
• Molecular Formular: C24H23N3O3
• Molecular Mass: 401.45772
• Monoisotopic Mass: 401.17394161
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(OC)ccc1)C(=O)NCC1OCCC1
• Canonical SMILES: COc1cccc(c1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C24H23N3O3/c1-29-16-7-4-6-15(12-16)22-23-19(18-9-2-3-10-20(18)26-23)13-21(27-22)24(28)25-14-17-8-5-11-30-17/h2-4,6-7,9-10,12-13,17,26H,5,8,11,14H2,1H3,(H,25,28)
• InChIKey: MAUDUGHKVZOSRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261610
• PubChem CID: 5905533

CALCULATED PROPERTIES

• Acid pKa: 12.344793
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6273692
• LogD (pH = 7.4): 3.627369
• Log P: 3.6273735
• Molar Refractivity: 114.4005 cm^3
• Polarizability: 47.70149 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