3-{[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}-2,2-dimethylcyclopropane-1-carboxylic acid

• ChemBase ID: 226347
• Molecular Formular: C18H22N2O4
• Molecular Mass: 330.37828
• Monoisotopic Mass: 330.15795719
• SMILES: C1(C(C1C(=O)O)C(=O)NCCc1c2c([nH]c1)ccc(c2)OC)(C)C
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)C1C(C1(C)C)C(=O)O)c[nH]2
• InChI: InChI=1S/C18H22N2O4/c1-18(2)14(15(18)17(22)23)16(21)19-7-6-10-9-20-13-5-4-11(24-3)8-12(10)13/h4-5,8-9,14-15,20H,6-7H2,1-3H3,(H,19,21)(H,22,23)
• InChIKey: VGRXAXNXPMMNEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}-2,2-dimethylcyclopropane-1-carboxylic acid
• IUPAC Traditional name: 3-{[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}-2,2-dimethylcyclopropane-1-carboxylic acid

Database IDs

• PubChem SID: 164282257
• PubChem CID: 71692290

CALCULATED PROPERTIES

• Acid pKa: 4.4174128
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6216792
• LogD (pH = 7.4): -1.1372994
• Log P: 1.7372197
• Molar Refractivity: 88.9427 cm^3
• Polarizability: 35.609974 Å^3
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds