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

• ChemBase ID: 223884
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: n1(ccc2c1cccc2)CCC(=O)NCCCCCC(=O)O
• Canonical SMILES: O=C(CCn1ccc2c1cccc2)NCCCCCC(=O)O
• InChI: InChI=1S/C17H22N2O3/c20-16(18-11-5-1-2-8-17(21)22)10-13-19-12-9-14-6-3-4-7-15(14)19/h3-4,6-7,9,12H,1-2,5,8,10-11,13H2,(H,18,20)(H,21,22)
• InChIKey: JWWIDRSOQWKFSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279794
• PubChem CID: 49652566

CALCULATED PROPERTIES

• Acid pKa: 4.4718637
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2545291
• LogD (pH = 7.4): -0.5113852
• Log P: 2.3202078
• Molar Refractivity: 84.2851 cm^3
• Polarizability: 33.81937 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