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

• ChemBase ID: 187793
• Molecular Formular: C19H19BrN2O2
• Molecular Mass: 387.27036
• Monoisotopic Mass: 386.06298986
• SMILES: c12[nH]c3c(c1CCNC2c1ccc(cc1)Br)cccc3.C(=O)(O)C
• Canonical SMILES: Brc1ccc(cc1)C1NCCc2c1[nH]c1c2cccc1.CC(=O)O
• InChI: InChI=1S/C17H15BrN2.C2H4O2/c18-12-7-5-11(6-8-12)16-17-14(9-10-19-16)13-3-1-2-4-15(13)20-17;1-2(3)4/h1-8,16,19-20H,9-10H2;1H3,(H,3,4)
• InChIKey: JOMYXFUAFNKPNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243703
• PubChem CID: 52993547

CALCULATED PROPERTIES

• Acid pKa: 16.279621
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.4879078
• LogD (pH = 7.4): 3.2073352
• Log P: 4.143239
• Molar Refractivity: 85.4852 cm^3
• Polarizability: 34.002415 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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