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

• ChemBase ID: 225031
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: C1(C(C1C(=O)O)C(=O)NCCc1c[nH]c2c1cccc2)(C)C
• Canonical SMILES: O=C(C1C(C1(C)C)C(=O)O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H20N2O3/c1-17(2)13(14(17)16(21)22)15(20)18-8-7-10-9-19-12-6-4-3-5-11(10)12/h3-6,9,13-14,19H,7-8H2,1-2H3,(H,18,20)(H,21,22)
• InChIKey: LNZHJJDGUYRQQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280941
• PubChem CID: 52994438

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.8060413
• LogD (pH = 7.4): -0.95684206
• Log P: 1.894891
• Molar Refractivity: 82.4795 cm^3
• Polarizability: 33.088894 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 4.4464946

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds