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

• ChemBase ID: 223378
• Molecular Formular: C17H21ClN2O3
• Molecular Mass: 336.81324
• Monoisotopic Mass: 336.12407022
• SMILES: n1(c2c(cc1)ccc(c2)Cl)CCC(=O)NCCCCCC(=O)O
• Canonical SMILES: O=C(CCn1ccc2c1cc(Cl)cc2)NCCCCCC(=O)O
• InChI: InChI=1S/C17H21ClN2O3/c18-14-6-5-13-7-10-20(15(13)12-14)11-8-16(21)19-9-3-1-2-4-17(22)23/h5-7,10,12H,1-4,8-9,11H2,(H,19,21)(H,22,23)
• InChIKey: MULDVSHPDVXSIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279288
• PubChem CID: 49652181

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: 35.692665 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