N-[(3S,5S)-5-(ethylcarbamoyl)-1-(pent-2-yn-1-yl)pyrrolidin-3-yl]-1H-indole-5-carboxamide

• ChemBase ID: 332019
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cc3c([nH]cc3)cc2)C1)CC#CCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC#CCC)NC(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C21H26N4O2/c1-3-5-6-11-25-14-17(13-19(25)21(27)22-4-2)24-20(26)16-7-8-18-15(12-16)9-10-23-18/h7-10,12,17,19,23H,3-4,11,13-14H2,1-2H3,(H,22,27)(H,24,26)/t17-,19-/m0/s1
• InChIKey: CRJRNUMJFXQGOS-HKUYNNGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(pent-2-yn-1-yl)pyrrolidin-3-yl]-1H-indole-5-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(pent-2-yn-1-yl)pyrrolidin-3-yl]-1H-indole-5-carboxamide
• Synonyms: N-{(3S,5S)-5-[(ethylamino)carbonyl]-1-pent-2-yn-1-ylpyrrolidin-3-yl}-1H-indole-5-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8654375
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4244069
• LogD (pH = 7.4): 2.0665417
• Log P: 2.0857334
• Molar Refractivity: 106.6847 cm^3
• Polarizability: 41.37347 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.52
• LOG S: -3.17
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 7