N-[(3S,5S)-5-(ethylcarbamoyl)-1-(prop-2-en-1-yl)pyrrolidin-3-yl]-1,3-dimethyl-1H-indole-2-carboxamide

• ChemBase ID: 525546
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(n(c2c(c1C)cccc2)C)C(=O)N[C@H]1C[C@H](N(C1)CC=C)C(=O)NCC
• Canonical SMILES: C=CCN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1c(C)c2c(n1C)cccc2
• InChI: InChI=1S/C21H28N4O2/c1-5-11-25-13-15(12-18(25)20(26)22-6-2)23-21(27)19-14(3)16-9-7-8-10-17(16)24(19)4/h5,7-10,15,18H,1,6,11-13H2,2-4H3,(H,22,26)(H,23,27)/t15-,18-/m0/s1
• InChIKey: WUEBFFLGWNWVQM-YJBOKZPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.563881
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0568953
• LogD (pH = 7.4): 1.9277759
• Log P: 1.9649999
• Molar Refractivity: 107.9808 cm^3
• Polarizability: 42.082138 Å^3
• Polar Surface Area: 66.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.19
• LOG S: -2.9
• Polar Surface Area: 66.37 Å^2
• Rotatable Bonds: 6