4-(2,3-dihydro-1H-indol-3-yl)-4-oxobutanoic acid

• ChemBase ID: 186015
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: C1(c2c(NC1)cccc2)C(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)C1CNc2c1cccc2
• InChI: InChI=1S/C12H13NO3/c14-11(5-6-12(15)16)9-7-13-10-4-2-1-3-8(9)10/h1-4,9,13H,5-7H2,(H,15,16)
• InChIKey: OSCRGOZQSQYZIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1H-indol-3-yl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(2,3-dihydro-1H-indol-3-yl)-4-oxobutanoic acid

Database IDs

• PubChem SID: 164241925
• PubChem CID: 3718413

CALCULATED PROPERTIES

• Acid pKa: 3.3666344
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.09743715
• LogD (pH = 7.4): -1.8274962
• Log P: 0.5737941
• Molar Refractivity: 60.0917 cm^3
• Polarizability: 22.393534 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds