4-(5-chloro-1H-indol-1-yl)butanoic acid

• ChemBase ID: 244338
• Molecular Formular: C12H12ClNO2
• Molecular Mass: 237.68218
• Monoisotopic Mass: 237.05565631
• SMILES: n1(c2c(cc1)cc(cc2)Cl)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCn1ccc2c1ccc(c2)Cl
• InChI: InChI=1S/C12H12ClNO2/c13-10-3-4-11-9(8-10)5-7-14(11)6-1-2-12(15)16/h3-5,7-8H,1-2,6H2,(H,15,16)
• InChIKey: JNVVALOVWUAIQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chloro-1H-indol-1-yl)butanoic acid
• IUPAC Traditional name: 4-(5-chloroindol-1-yl)butanoic acid
• Synonyms: 4-(5-chloro-1H-indol-1-yl)butanoic acid

Database IDs

• MDL Number: MFCD18900021
• PubChem SID: 164300248
• PubChem CID: 63879029

CALCULATED PROPERTIES

• Acid pKa: 4.4212184
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7913471
• LogD (pH = 7.4): 0.031830963
• Log P: 2.9033859
• Molar Refractivity: 62.385 cm^3
• Polarizability: 25.26632 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 3.318

Product Information

• Purity: 95%