3-(6-chloro-1H-indol-1-yl)propanoic acid

• ChemBase ID: 60090
• Molecular Formular: C11H10ClNO2
• Molecular Mass: 223.6556
• Monoisotopic Mass: 223.04000625
• SMILES: n1(c2c(cc1)ccc(c2)Cl)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1ccc2c1cc(Cl)cc2
• InChI: InChI=1S/C11H10ClNO2/c12-9-2-1-8-3-5-13(10(8)7-9)6-4-11(14)15/h1-3,5,7H,4,6H2,(H,14,15)
• InChIKey: LLEYHJBTSQUOOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-chloro-1H-indol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(6-chloroindol-1-yl)propanoic acid
• Synonyms: 3-(6-Chloro-1H-indol-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD11212281
• PubChem SID: 162025831
• PubChem CID: 43163556

CALCULATED PROPERTIES

• Acid pKa: 4.300446
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3905989
• LogD (pH = 7.4): -0.34794408
• Log P: 2.6147246
• Molar Refractivity: 57.63 cm^3
• Polarizability: 23.428436 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false