6-[2-(4-methoxy-1H-indol-1-yl)acetamido]hexanoic acid

• ChemBase ID: 223351
• Molecular Formular: C17H22N2O4
• Molecular Mass: 318.36758
• Monoisotopic Mass: 318.15795719
• SMILES: n1(c2c(cc1)c(OC)ccc2)CC(=O)NCCCCCC(=O)O
• Canonical SMILES: COc1cccc2c1ccn2CC(=O)NCCCCCC(=O)O
• InChI: InChI=1S/C17H22N2O4/c1-23-15-7-5-6-14-13(15)9-11-19(14)12-16(20)18-10-4-2-3-8-17(21)22/h5-7,9,11H,2-4,8,10,12H2,1H3,(H,18,20)(H,21,22)
• InChIKey: GUUBBPLDHGIXRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(4-methoxy-1H-indol-1-yl)acetamido]hexanoic acid
• IUPAC Traditional name: 6-[2-(4-methoxyindol-1-yl)acetamido]hexanoic acid

Database IDs

• PubChem SID: 164279261
• PubChem CID: 49652157

CALCULATED PROPERTIES

• Acid pKa: 4.3892155
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.78398144
• LogD (pH = 7.4): -0.97076875
• Log P: 1.925524
• Molar Refractivity: 86.0489 cm^3
• Polarizability: 34.500202 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds