1-[3-(7-methoxy-1H-indol-1-yl)propanoyl]piperidine-4-carboxylic acid

• ChemBase ID: 223770
• Molecular Formular: C18H22N2O4
• Molecular Mass: 330.37828
• Monoisotopic Mass: 330.15795719
• SMILES: n1(ccc2c1c(OC)ccc2)CCC(=O)N1CCC(C(=O)O)CC1
• Canonical SMILES: COc1cccc2c1n(CCC(=O)N1CCC(CC1)C(=O)O)cc2
• InChI: InChI=1S/C18H22N2O4/c1-24-15-4-2-3-13-5-11-20(17(13)15)12-8-16(21)19-9-6-14(7-10-19)18(22)23/h2-5,11,14H,6-10,12H2,1H3,(H,22,23)
• InChIKey: RLIKORUKUJLMMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(7-methoxy-1H-indol-1-yl)propanoyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[3-(7-methoxyindol-1-yl)propanoyl]piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164279680
• PubChem CID: 49652477

CALCULATED PROPERTIES

• Acid pKa: 4.445347
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.476628
• LogD (pH = 7.4): -1.2861099
• Log P: 1.5665288
• Molar Refractivity: 89.2859 cm^3
• Polarizability: 35.617126 Å^3
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds