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

• ChemBase ID: 223474
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: c12ccn(c1cccc2OC)CCC(=O)NCCCCCC(=O)O
• Canonical SMILES: COc1cccc2c1ccn2CCC(=O)NCCCCCC(=O)O
• InChI: InChI=1S/C18H24N2O4/c1-24-16-7-5-6-15-14(16)9-12-20(15)13-10-17(21)19-11-4-2-3-8-18(22)23/h5-7,9,12H,2-4,8,10-11,13H2,1H3,(H,19,21)(H,22,23)
• InChIKey: BPOZFKUERXSVKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279384
• PubChem CID: 49652254

CALCULATED PROPERTIES

• Acid pKa: 4.4718637
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0968578
• LogD (pH = 7.4): -0.6690565
• Log P: 2.1625366
• Molar Refractivity: 90.7483 cm^3
• Polarizability: 36.340775 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds