1-{4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole; acetic acid

• ChemBase ID: 186789
• Molecular Formular: C28H29ClN2O4
• Molecular Mass: 492.99386
• Monoisotopic Mass: 492.1815851
• SMILES: c12[nH]c3c(c1CCNC2c1cc(c(OCc2c(Cl)cccc2)cc1)OCC)cccc3.C(=O)(O)C
• Canonical SMILES: CC(=O)O.CCOc1cc(ccc1OCc1ccccc1Cl)C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C26H25ClN2O2.C2H4O2/c1-2-30-24-15-17(11-12-23(24)31-16-18-7-3-5-9-21(18)27)25-26-20(13-14-28-25)19-8-4-6-10-22(19)29-26;1-2(3)4/h3-12,15,25,28-29H,2,13-14,16H2,1H3;1H3,(H,3,4)
• InChIKey: RIHIMVXABCRJNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242699
• PubChem CID: 52993486

CALCULATED PROPERTIES

• Acid pKa: 16.279589
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.191988
• LogD (pH = 7.4): 4.9243083
• Log P: 5.7444696
• Molar Refractivity: 124.9548 cm^3
• Polarizability: 49.726444 Å^3
• Polar Surface Area: 46.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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