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

• ChemBase ID: 221765
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: c1(C(N2[C@H](C(=O)N)CCC2)C(=O)O)c2c([nH]c1)ccc(c2)C
• Canonical SMILES: OC(=O)C(c1c[nH]c2c1cc(C)cc2)N1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C16H19N3O3/c1-9-4-5-12-10(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: FVMFBAMSHUAQOC-LSLKUGRBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277675
• PubChem CID: 42648892

CALCULATED PROPERTIES

• Acid pKa: 3.2638946
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.970694
• LogD (pH = 7.4): -1.3799089
• Log P: -0.9684603
• Molar Refractivity: 81.7514 cm^3
• Polarizability: 32.694107 Å^3
• Polar Surface Area: 99.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds