1-{6-bromo-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-(3,4-dimethoxyphenyl)propan-1-one

• ChemBase ID: 222950
• Molecular Formular: C22H23BrN2O3
• Molecular Mass: 443.33362
• Monoisotopic Mass: 442.08920461
• SMILES: c12c([nH]c3c1cccc3Br)CCN(C2)C(=O)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCC(=O)N2CCc3c(C2)c2cccc(c2[nH]3)Br)ccc1OC
• InChI: InChI=1S/C22H23BrN2O3/c1-27-19-8-6-14(12-20(19)28-2)7-9-21(26)25-11-10-18-16(13-25)15-4-3-5-17(23)22(15)24-18/h3-6,8,12,24H,7,9-11,13H2,1-2H3
• InChIKey: KSWKGFQBWQYQAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-bromo-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-(3,4-dimethoxyphenyl)propan-1-one
• IUPAC Traditional name: 1-{6-bromo-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-(3,4-dimethoxyphenyl)propan-1-one

Database IDs

• PubChem SID: 164278860
• PubChem CID: 45490593

CALCULATED PROPERTIES

• Acid pKa: 14.60233
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7038054
• LogD (pH = 7.4): 3.7038057
• Log P: 3.7038057
• Molar Refractivity: 113.128 cm^3
• Polarizability: 44.376328 Å^3
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds