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

• ChemBase ID: 187734
• Molecular Formular: C29H31ClN2O5
• Molecular Mass: 523.01984
• Monoisotopic Mass: 522.19214978
• SMILES: c12[nH]c3c(c1CCNC2c1cc(c(OCc2c(Cl)cccc2)cc1)OCC)cc(cc3)OC.C(=O)(O)C
• Canonical SMILES: CC(=O)O.CCOc1cc(ccc1OCc1ccccc1Cl)C1NCCc2c1[nH]c1c2cc(cc1)OC
• InChI: InChI=1S/C27H27ClN2O3.C2H4O2/c1-3-32-25-14-17(8-11-24(25)33-16-18-6-4-5-7-22(18)28)26-27-20(12-13-29-26)21-15-19(31-2)9-10-23(21)30-27;1-2(3)4/h4-11,14-15,26,29-30H,3,12-13,16H2,1-2H3;1H3,(H,3,4)
• InChIKey: LYHMFCJBZVINES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243644
• PubChem CID: 52993541

CALCULATED PROPERTIES

• Acid pKa: 16.555193
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.016872
• LogD (pH = 7.4): 4.7478805
• Log P: 5.586798
• Molar Refractivity: 131.418 cm^3
• Polarizability: 52.224003 Å^3
• Polar Surface Area: 55.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: CH3COOH
• Classification: Rare Derivatives of Natural Compounds