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

• ChemBase ID: 206482
• Molecular Formular: C26H27N3O5
• Molecular Mass: 461.50968
• Monoisotopic Mass: 461.19507098
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(c(c1)OC)OC)OC)C(=O)NCC1OCCC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C26H27N3O5/c1-31-21-11-15(12-22(32-2)25(21)33-3)23-24-18(17-8-4-5-9-19(17)28-24)13-20(29-23)26(30)27-14-16-7-6-10-34-16/h4-5,8-9,11-13,16,28H,6-7,10,14H2,1-3H3,(H,27,30)
• InChIKey: UNOZKAJTQWGIOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262392
• PubChem CID: 5901949

CALCULATED PROPERTIES

• Acid pKa: 12.3508005
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.3120265
• LogD (pH = 7.4): 3.3120265
• Log P: 3.3120308
• Molar Refractivity: 127.3269 cm^3
• Polarizability: 52.681652 Å^3
• Polar Surface Area: 94.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds