2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid

• ChemBase ID: 221399
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: c1(C(N2[C@H](C(=O)N)CCC2)C(=O)O)c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(c[nH]2)C(N1CCC[C@H]1C(=O)N)C(=O)O
• InChI: InChI=1S/C16H19N3O4/c1-23-9-4-5-12-10(7-9)11(8-18-12)14(16(21)22)19-6-2-3-13(19)15(17)20/h4-5,7-8,13-14,18H,2-3,6H2,1H3,(H2,17,20)(H,21,22)/t13-,14?/m0/s1
• InChIKey: MMRUJKBACDVEFI-LSLKUGRBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetic acid
• IUPAC Traditional name: [(2S)-2-carbamoylpyrrolidin-1-yl](5-methoxy-1H-indol-3-yl)acetic acid

Database IDs

• PubChem SID: 164277309
• PubChem CID: 42648799

CALCULATED PROPERTIES

• Acid pKa: 3.01615
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.618909
• LogD (pH = 7.4): -2.2120953
• Log P: -1.6062381
• Molar Refractivity: 83.1734 cm^3
• Polarizability: 33.4586 Å^3
• Polar Surface Area: 108.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds