2-(3,4,5-trimethoxybenzoyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase ID: 221012
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: c12c([nH]c3c2cccc3)CCN(C(=O)c2cc(c(c(c2)OC)OC)OC)C1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H22N2O4/c1-25-18-10-13(11-19(26-2)20(18)27-3)21(24)23-9-8-17-15(12-23)14-6-4-5-7-16(14)22-17/h4-7,10-11,22H,8-9,12H2,1-3H3
• InChIKey: KAMIRPKSNOODCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4,5-trimethoxybenzoyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC Traditional name: 2-(3,4,5-trimethoxybenzoyl)-1H,3H,4H,5H-pyrido[4,3-b]indole

Database IDs

• PubChem SID: 164276922
• PubChem CID: 41267698

CALCULATED PROPERTIES

• Acid pKa: 15.514107
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3526475
• LogD (pH = 7.4): 2.3526478
• Log P: 2.3526478
• Molar Refractivity: 103.316 cm^3
• Polarizability: 40.299763 Å^3
• Polar Surface Area: 63.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds