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

• ChemBase ID: 194891
• Molecular Formular: C30H31ClN2O4
• Molecular Mass: 519.03114
• Monoisotopic Mass: 518.19723516
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cc(c(cc1)OC)COc1c(cc(c(c1)C)Cl)C(C)C)C(=O)O
• Canonical SMILES: COc1ccc(cc1COc1cc(C)c(cc1C(C)C)Cl)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C30H31ClN2O4/c1-16(2)21-13-23(31)17(3)11-27(21)37-15-19-12-18(9-10-26(19)36-4)28-29-22(14-25(33-28)30(34)35)20-7-5-6-8-24(20)32-29/h5-13,16,25,28,32-33H,14-15H2,1-4H3,(H,34,35)
• InChIKey: YPQDCPQVFUCCLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250801
• PubChem CID: 3287651

CALCULATED PROPERTIES

• Acid pKa: 1.428354
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.3682585
• LogD (pH = 7.4): 4.3193145
• Log P: 4.3686495
• Molar Refractivity: 145.2681 cm^3
• Polarizability: 57.48063 Å^3
• Polar Surface Area: 83.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds