1-(4-bromophenyl)-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole; acetic acid

• ChemBase ID: 187831
• Molecular Formular: C20H21BrN2O3
• Molecular Mass: 417.29634
• Monoisotopic Mass: 416.07355454
• SMILES: c12[nH]c3c(c1CCNC2c1ccc(cc1)Br)cc(cc3)OC.C(=O)(O)C
• Canonical SMILES: CC(=O)O.COc1ccc2c(c1)c1CCNC(c1[nH]2)c1ccc(cc1)Br
• InChI: InChI=1S/C18H17BrN2O.C2H4O2/c1-22-13-6-7-16-15(10-13)14-8-9-20-17(18(14)21-16)11-2-4-12(19)5-3-11;1-2(3)4/h2-7,10,17,20-21H,8-9H2,1H3;1H3,(H,3,4)
• InChIKey: WCBHXWCQGHPLOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole; acetic acid
• IUPAC Traditional name: 1-(4-bromophenyl)-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole; acetic acid

Database IDs

• PubChem SID: 164243741
• PubChem CID: 52993553

CALCULATED PROPERTIES

• Acid pKa: 16.555225
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.313788
• LogD (pH = 7.4): 3.0299056
• Log P: 3.9855678
• Molar Refractivity: 91.9484 cm^3
• Polarizability: 36.526604 Å^3
• Polar Surface Area: 37.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: CH3COOH
• Classification: Derivatives & analogs of Natural Compounds