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

• ChemBase ID: 223525
• Molecular Formular: C17H21ClN2O3
• Molecular Mass: 336.81324
• Monoisotopic Mass: 336.12407022
• SMILES: c12ccn(c1cccc2Cl)CCC(=O)NCCCCCC(=O)O
• Canonical SMILES: O=C(CCn1ccc2c1cccc2Cl)NCCCCCC(=O)O
• InChI: InChI=1S/C17H21ClN2O3/c18-14-5-4-6-15-13(14)8-11-20(15)12-9-16(21)19-10-3-1-2-7-17(22)23/h4-6,8,11H,1-3,7,9-10,12H2,(H,19,21)(H,22,23)
• InChIKey: XLJCVXBZLZTUKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279435
• PubChem CID: 49652292

CALCULATED PROPERTIES

• Acid pKa: 4.4718637
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8585738
• LogD (pH = 7.4): 0.09265945
• Log P: 2.9242525
• Molar Refractivity: 89.0899 cm^3
• Polarizability: 35.70149 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds