1-{3-[4-chloro-5-methyl-2-(propan-2-yl)phenoxymethyl]-4-methoxyphenyl}-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole; acetic acid

• ChemBase ID: 187670
• Molecular Formular: C32H37ClN2O5
• Molecular Mass: 565.09958
• Monoisotopic Mass: 564.23909997
• SMILES: c12[nH]c3c(c1CCNC2c1cc(c(cc1)OC)COc1c(cc(c(c1)C)Cl)C(C)C)cc(cc3)OC.C(=O)(O)C
• Canonical SMILES: CC(=O)O.COc1ccc(cc1COc1cc(C)c(cc1C(C)C)Cl)C1NCCc2c1[nH]c1c2cc(cc1)OC
• InChI: InChI=1S/C30H33ClN2O3.C2H4O2/c1-17(2)23-15-25(31)18(3)12-28(23)36-16-20-13-19(6-9-27(20)35-5)29-30-22(10-11-32-29)24-14-21(34-4)7-8-26(24)33-30;1-2(3)4/h6-9,12-15,17,29,32-33H,10-11,16H2,1-5H3;1H3,(H,3,4)
• InChIKey: SOWOIKCKSQWHBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-chloro-5-methyl-2-(propan-2-yl)phenoxymethyl]-4-methoxyphenyl}-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole; acetic acid
• IUPAC Traditional name: 1-[3-(4-chloro-2-isopropyl-5-methylphenoxymethyl)-4-methoxyphenyl]-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole; acetic acid

Database IDs

• PubChem SID: 164243580
• PubChem CID: 52993536

CALCULATED PROPERTIES

• Acid pKa: 16.555222
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.3499913
• LogD (pH = 7.4): 6.072436
• Log P: 6.988421
• Molar Refractivity: 145.9014 cm^3
• Polarizability: 57.586716 Å^3
• Polar Surface Area: 55.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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