N-(4-bromophenyl)-4-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-oxobutanamide

• ChemBase ID: 223051
• Molecular Formular: C22H22BrN3O3
• Molecular Mass: 456.33238
• Monoisotopic Mass: 455.08445358
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CCC(=O)Nc1ccc(Br)cc1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CCC(=O)Nc1ccc(cc1)Br
• InChI: InChI=1S/C22H22BrN3O3/c1-29-16-6-7-19-17(12-16)18-13-26(11-10-20(18)25-19)22(28)9-8-21(27)24-15-4-2-14(23)3-5-15/h2-7,12,25H,8-11,13H2,1H3,(H,24,27)
• InChIKey: APMBPVJKJNHATJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278961
• PubChem CID: 45490660

CALCULATED PROPERTIES

• Acid pKa: 14.108472
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.841733
• LogD (pH = 7.4): 2.841733
• Log P: 2.841733
• Molar Refractivity: 116.5125 cm^3
• Polarizability: 44.910233 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds