1-{3-[(3-chlorophenyl)methoxy]phenyl}-9H-pyrido[3,4-b]indole

• ChemBase ID: 188706
• Molecular Formular: C24H17ClN2O
• Molecular Mass: 384.85758
• Monoisotopic Mass: 384.10294085
• SMILES: c12[nH]c3c(c1ccnc2c1cc(OCc2cc(Cl)ccc2)ccc1)cccc3
• Canonical SMILES: Clc1cccc(c1)COc1cccc(c1)c1nccc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C24H17ClN2O/c25-18-7-3-5-16(13-18)15-28-19-8-4-6-17(14-19)23-24-21(11-12-26-23)20-9-1-2-10-22(20)27-24/h1-14,27H,15H2
• InChIKey: OPMAHQFSIYQKBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(3-chlorophenyl)methoxy]phenyl}-9H-pyrido[3,4-b]indole
• IUPAC Traditional name: 1-{3-[(3-chlorophenyl)methoxy]phenyl}-9H-pyrido[3,4-b]indole

Database IDs

• PubChem SID: 164244616
• PubChem CID: 1788957

CALCULATED PROPERTIES

• Acid pKa: 13.125544
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.025186
• LogD (pH = 7.4): 6.0764375
• Log P: 6.0771356
• Molar Refractivity: 111.9601 cm^3
• Polarizability: 47.2531 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds