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

• ChemBase ID: 624564
• Molecular Formular: C18H21ClN4O3
• Molecular Mass: 376.83734
• Monoisotopic Mass: 376.13021823
• SMILES: c1([nH]c2c(c1Cl)cccc2)C(=O)N[C@H]1C[C@H](N(C(=O)C)C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)C)NC(=O)c1[nH]c2c(c1Cl)cccc2
• InChI: InChI=1S/C18H21ClN4O3/c1-3-20-17(25)14-8-11(9-23(14)10(2)24)21-18(26)16-15(19)12-6-4-5-7-13(12)22-16/h4-7,11,14,22H,3,8-9H2,1-2H3,(H,20,25)(H,21,26)/t11-,14-/m0/s1
• InChIKey: CZXRKRPLDIHUEO-FZMZJTMJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.313805
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.32759106
• LogD (pH = 7.4): 0.32754523
• Log P: 0.3275917
• Molar Refractivity: 97.9562 cm^3
• Polarizability: 38.566376 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.09
• LOG S: -2.88
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 4