N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl]-1H-indole-6-carboxamide

• ChemBase ID: 433996
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2cc3[nH]ccc3cc2)C1)C/C(=C/C)/C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C/C(=C/C)/C)NC(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C21H28N4O2/c1-4-14(3)12-25-13-17(11-19(25)21(27)22-5-2)24-20(26)16-7-6-15-8-9-23-18(15)10-16/h4,6-10,17,19,23H,5,11-13H2,1-3H3,(H,22,27)(H,24,26)/b14-4+/t17-,19+/m1/s1
• InChIKey: FIKXBTXZUGHNQW-AHCNFZPHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl]-1H-indole-6-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl]-1H-indole-6-carboxamide
• Synonyms: N-{(3R,5S)-5-[(ethylamino)carbonyl]-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl}-1H-indole-6-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.705059
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.58649296
• LogD (pH = 7.4): 1.8334175
• Log P: 1.9378977
• Molar Refractivity: 108.1209 cm^3
• Polarizability: 42.237747 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.78
• LOG S: -3.41
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 6