2-(3,4-dimethoxybenzoyl)-8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase ID: 211631
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C(=O)c1cc(c(cc1)OC)OC)C2
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C21H22N2O4/c1-25-14-5-6-17-15(11-14)16-12-23(9-8-18(16)22-17)21(24)13-4-7-19(26-2)20(10-13)27-3/h4-7,10-11,22H,8-9,12H2,1-3H3
• InChIKey: VFVMTWTVKFCQQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxybenzoyl)-8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC Traditional name: 2-(3,4-dimethoxybenzoyl)-8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indole

Database IDs

• PubChem SID: 164267541
• PubChem CID: 4838769

CALCULATED PROPERTIES

• Acid pKa: 15.842737
• 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: 40.296886 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