3-(3,4-dimethoxyphenyl)-1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}propan-1-one

• ChemBase ID: 221890
• Molecular Formular: C23H26N2O4
• Molecular Mass: 394.46354
• Monoisotopic Mass: 394.18925732
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C23H26N2O4/c1-27-16-6-7-19-17(13-16)18-14-25(11-10-20(18)24-19)23(26)9-5-15-4-8-21(28-2)22(12-15)29-3/h4,6-8,12-13,24H,5,9-11,14H2,1-3H3
• InChIKey: JBUBDKXNMIBXLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}propan-1-one
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-1-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}propan-1-one

Database IDs

• PubChem SID: 164277800
• PubChem CID: 29148515

CALCULATED PROPERTIES

• Acid pKa: 15.842883
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7773814
• LogD (pH = 7.4): 2.7773817
• Log P: 2.7773817
• Molar Refractivity: 111.9684 cm^3
• Polarizability: 44.201313 Å^3
• Polar Surface Area: 63.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds