methyl 4-[[6-[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylate

C33H25F3N6O4 — CID 66676119

About methyl 4-[[6-[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylate

methyl 4-[[6-[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylate (PubChem CID 66676119) has the molecular formula C33H25F3N6O4 and a molecular weight of 626.60 g/mol. Its IUPAC name is methyl 4-[[6-[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[6-[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylate
• PubChem CID: 66676119
• Molecular Formula: C33H25F3N6O4
• Molecular Weight: 626.60 g/mol
• Exact Mass: 626.19
• IUPAC Name: methyl 4-[[6-[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylate
• SMILES: COC(=O)c1cc(C=C2C(=O)Nc3cc(Nc4cccc(NC(=O)c5cc(-n6cnc(C)c6)cc(C(F)(F)F)c5)c4)ccc32)c[nH]1
• InChI: InChI=1S/C33H25F3N6O4/c1-18-16-42(17-38-18)25-11-20(10-21(12-25)33(34,35)36)30(43)40-23-5-3-4-22(13-23)39-24-6-7-26-27(31(44)41-28(26)14-24)8-19-9-29(37-15-19)32(45)46-2/h3-17,37,39H,1-2H3,(H,40,43)(H,41,44)
• InChIKey: ILORFIMBIUYEHU-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 130.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.60
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylate?

The IUPAC name of methyl 4-[[6-[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylate (CID 66676119) is methyl 4-[[6-[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylate.

What is the SMILES notation for methyl 4-[[6-[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylate?

The canonical SMILES for methyl 4-[[6-[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(C=C2C(=O)Nc3cc(Nc4cccc(NC(=O)c5cc(-n6cnc(C)c6)cc(C(F)(F)F)c5)c4)ccc32)c[nH]1.

What is the InChIKey of methyl 4-[[6-[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylate?

The InChIKey is ILORFIMBIUYEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F3N6O4/c1-18-16-42(17-38-18)25-11-20(10-21(12-25)33(34,35)36)30(43)40-23-5-3-4-22(13-23)39-24-6-7-26-27(31(44)41-28(26)14-24)8-19-9-29(37-15-19)32(45)46-2/h3-17,37,39H,1-2H3,(H,40,43)(H,41,44).

What are the key properties of methyl 4-[[6-[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylate?

methyl 4-[[6-[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 626.60 g/mol, XLogP of 6.80, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[6-[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 66676119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).