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

• ChemBase ID: 187669
• Molecular Formular: C26H25BrN2O3
• Molecular Mass: 493.3923
• Monoisotopic Mass: 492.10485467
• SMILES: c12[nH]c3c(c1CCNC2c1ccc(cc1)Br)cc(OCc1ccccc1)cc3.C(=O)(O)C
• Canonical SMILES: Brc1ccc(cc1)C1NCCc2c1[nH]c1c2cc(cc1)OCc1ccccc1.CC(=O)O
• InChI: InChI=1S/C24H21BrN2O.C2H4O2/c25-18-8-6-17(7-9-18)23-24-20(12-13-26-23)21-14-19(10-11-22(21)27-24)28-15-16-4-2-1-3-5-16;1-2(3)4/h1-11,14,23,26-27H,12-13,15H2;1H3,(H,3,4)
• InChIKey: DXFFDLPOTYMSPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243579
• PubChem CID: 52993535

CALCULATED PROPERTIES

• Acid pKa: 16.540356
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0389268
• LogD (pH = 7.4): 4.7551856
• Log P: 5.710041
• Molar Refractivity: 116.561 cm^3
• Polarizability: 46.10936 Å^3
• Polar Surface Area: 37.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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