(2S)-1-(1H-indole-3-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 224297
• Molecular Formular: C14H15N3O2
• Molecular Mass: 257.2878
• Monoisotopic Mass: 257.11642674
• SMILES: c1(C(=O)N2[C@H](C(=O)N)CCC2)c[nH]c2c1cccc2
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C14H15N3O2/c15-13(18)12-6-3-7-17(12)14(19)10-8-16-11-5-2-1-4-9(10)11/h1-2,4-5,8,12,16H,3,6-7H2,(H2,15,18)/t12-/m0/s1
• InChIKey: RQYIVZYCBWHUKF-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-(1H-indole-3-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-(1H-indole-3-carbonyl)pyrrolidine-2-carboxamide

Database IDs

• PubChem SID: 164280207
• PubChem CID: 51052273

CALCULATED PROPERTIES

• Acid pKa: 13.343543
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.65879464
• LogD (pH = 7.4): 0.6587942
• Log P: 0.6587947
• Molar Refractivity: 71.2094 cm^3
• Polarizability: 28.054394 Å^3
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds