(2S)-N-(1H-indol-5-yl)-3-phenyl-2-[(pyrrolidine-1-carbonyl)amino]propanamide

• ChemBase ID: 224300
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: C(=O)(N[C@H](C(=O)Nc1cc2c([nH]cc2)cc1)Cc1ccccc1)N1CCCC1
• Canonical SMILES: O=C([C@@H](NC(=O)N1CCCC1)Cc1ccccc1)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C22H24N4O2/c27-21(24-18-8-9-19-17(15-18)10-11-23-19)20(14-16-6-2-1-3-7-16)25-22(28)26-12-4-5-13-26/h1-3,6-11,15,20,23H,4-5,12-14H2,(H,24,27)(H,25,28)/t20-/m0/s1
• InChIKey: QVGKKZXNXNOECX-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(1H-indol-5-yl)-3-phenyl-2-[(pyrrolidine-1-carbonyl)amino]propanamide
• IUPAC Traditional name: (2S)-N-(1H-indol-5-yl)-3-phenyl-2-(pyrrolidine-1-carbonylamino)propanamide

Database IDs

• PubChem SID: 164280210
• PubChem CID: 51052276

CALCULATED PROPERTIES

• Acid pKa: 13.08295
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.9491296
• LogD (pH = 7.4): 2.9491289
• Log P: 2.9491296
• Molar Refractivity: 109.935 cm^3
• Polarizability: 42.67593 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds