4-{1-[(2-chlorophenyl)methyl]-1H-indol-3-yl}butanoic acid

• ChemBase ID: 34930
• Molecular Formular: C19H18ClNO2
• Molecular Mass: 327.80472
• Monoisotopic Mass: 327.1026065
• SMILES: n1(cc(c2c1cccc2)CCCC(=O)O)Cc1c(Cl)cccc1
• Canonical SMILES: OC(=O)CCCc1cn(c2c1cccc2)Cc1ccccc1Cl
• InChI: InChI=1S/C19H18ClNO2/c20-17-9-3-1-6-15(17)13-21-12-14(7-5-11-19(22)23)16-8-2-4-10-18(16)21/h1-4,6,8-10,12H,5,7,11,13H2,(H,22,23)
• InChIKey: PIROIPXGZZUAQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(2-chlorophenyl)methyl]-1H-indol-3-yl}butanoic acid
• IUPAC Traditional name: 4-{1-[(2-chlorophenyl)methyl]indol-3-yl}butanoic acid
• Synonyms: 4-[1-(2-Chlorobenzyl)-1H-indol-3-yl]butanoic acid

Database IDs

• MDL Number: MFCD12027169
• PubChem SID: 160998237
• PubChem CID: 20887547

CALCULATED PROPERTIES

• Acid pKa: 4.5445175
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.151128
• LogD (pH = 7.4): 2.3784459
• Log P: 5.1510873
• Molar Refractivity: 91.9682 cm^3
• Polarizability: 36.62868 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false