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

• ChemBase ID: 221889
• Molecular Formular: C22H23ClN2O3
• Molecular Mass: 398.88262
• Monoisotopic Mass: 398.13972029
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C2)C(=O)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCC(=O)N2CCc3c(C2)c2cc(Cl)ccc2[nH]3)ccc1OC
• InChI: InChI=1S/C22H23ClN2O3/c1-27-20-7-3-14(11-21(20)28-2)4-8-22(26)25-10-9-19-17(13-25)16-12-15(23)5-6-18(16)24-19/h3,5-7,11-12,24H,4,8-10,13H2,1-2H3
• InChIKey: HHMMZXVTIRVNKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277799
• PubChem CID: 29148513

CALCULATED PROPERTIES

• Acid pKa: 15.399395
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5390975
• LogD (pH = 7.4): 3.5390978
• Log P: 3.5390978
• Molar Refractivity: 110.31 cm^3
• Polarizability: 43.54473 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