4-[3-(6-chloro-1H-indol-1-yl)propanamido]butanoic acid

• ChemBase ID: 223978
• Molecular Formular: C15H17ClN2O3
• Molecular Mass: 308.76008
• Monoisotopic Mass: 308.09277009
• SMILES: n1(c2c(cc1)ccc(c2)Cl)CCC(=O)NCCCC(=O)O
• Canonical SMILES: O=C(CCn1ccc2c1cc(Cl)cc2)NCCCC(=O)O
• InChI: InChI=1S/C15H17ClN2O3/c16-12-4-3-11-5-8-18(13(11)10-12)9-6-14(19)17-7-1-2-15(20)21/h3-5,8,10H,1-2,6-7,9H2,(H,17,19)(H,20,21)
• InChIKey: BVEFXNATMRWYRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(6-chloro-1H-indol-1-yl)propanamido]butanoic acid
• IUPAC Traditional name: 4-[3-(6-chloroindol-1-yl)propanamido]butanoic acid

Database IDs

• PubChem SID: 164279888
• PubChem CID: 49652637

CALCULATED PROPERTIES

• Acid pKa: 4.4841847
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9806499
• LogD (pH = 7.4): -0.7866111
• Log P: 2.0351152
• Molar Refractivity: 79.8879 cm^3
• Polarizability: 32.017384 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds