(2S)-1-[2-(2-carboxyphenyl)acetyl]-2,3-dihydro-1H-indole-2-carboxylic acid

• ChemBase ID: 225709
• Molecular Formular: C18H15NO5
• Molecular Mass: 325.3154
• Monoisotopic Mass: 325.09502259
• SMILES: N1(C(=O)Cc2c(C(=O)O)cccc2)[C@@H](Cc2c1cccc2)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1Cc2c(N1C(=O)Cc1ccccc1C(=O)O)cccc2
• InChI: InChI=1S/C18H15NO5/c20-16(10-11-5-1-3-7-13(11)17(21)22)19-14-8-4-2-6-12(14)9-15(19)18(23)24/h1-8,15H,9-10H2,(H,21,22)(H,23,24)/t15-/m0/s1
• InChIKey: RSXCIVVSXAAYIZ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[2-(2-carboxyphenyl)acetyl]-2,3-dihydro-1H-indole-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[2-(2-carboxyphenyl)acetyl]-2,3-dihydroindole-2-carboxylic acid

Database IDs

• PubChem SID: 164281619
• PubChem CID: 71753486

CALCULATED PROPERTIES

• Acid pKa: 3.384425
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2841737
• LogD (pH = 7.4): -4.2959094
• Log P: 2.2967732
• Molar Refractivity: 85.1545 cm^3
• Polarizability: 32.475574 Å^3
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds