2,4-dimethyl-5-[(Z)-[6-[[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid

C35H28F3N7O5 — CID 68921921

About 2,4-dimethyl-5-[(Z)-[6-[[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid

2,4-dimethyl-5-[(Z)-[6-[[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 68921921) has the molecular formula C35H28F3N7O5 and a molecular weight of 683.65 g/mol. Its IUPAC name is 2,4-dimethyl-5-[(Z)-[6-[[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 2,4-dimethyl-5-[(Z)-[6-[[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
• PubChem CID: 68921921
• Molecular Formula: C35H28F3N7O5
• Molecular Weight: 683.65 g/mol
• Exact Mass: 683.21
• IUPAC Name: 2,4-dimethyl-5-[(Z)-[6-[[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
• SMILES: Cc1cn(-c2cc(C(=O)Nc3cccc(NC(=O)Nc4ccc5c(c4)NC(=O)/C5=C\c4[nH]c(C)c(C(=O)O)c4C)c3)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C35H28F3N7O5/c1-17-15-45(16-39-17)25-10-20(9-21(11-25)35(36,37)38)31(46)41-22-5-4-6-23(12-22)42-34(50)43-24-7-8-26-27(32(47)44-29(26)13-24)14-28-18(2)30(33(48)49)19(3)40-28/h4-16,40H,1-3H3,(H,41,46)(H,44,47)(H,48,49)(H2,42,43,50)/b27-14-
• InChIKey: BRQKAMOGENUFIB-VYYCAZPPSA-N
• XLogP: 7.23
• TPSA: 170.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	683.65
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[(Z)-[6-[[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?

The IUPAC name of 2,4-dimethyl-5-[(Z)-[6-[[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid (CID 68921921) is 2,4-dimethyl-5-[(Z)-[6-[[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid.

What is the SMILES notation for 2,4-dimethyl-5-[(Z)-[6-[[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?

The canonical SMILES for 2,4-dimethyl-5-[(Z)-[6-[[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid is Cc1cn(-c2cc(C(=O)Nc3cccc(NC(=O)Nc4ccc5c(c4)NC(=O)/C5=C\c4[nH]c(C)c(C(=O)O)c4C)c3)cc(C(F)(F)F)c2)cn1.

What is the InChIKey of 2,4-dimethyl-5-[(Z)-[6-[[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?

The InChIKey is BRQKAMOGENUFIB-VYYCAZPPSA-N. The full InChI is InChI=1S/C35H28F3N7O5/c1-17-15-45(16-39-17)25-10-20(9-21(11-25)35(36,37)38)31(46)41-22-5-4-6-23(12-22)42-34(50)43-24-7-8-26-27(32(47)44-29(26)13-24)14-28-18(2)30(33(48)49)19(3)40-28/h4-16,40H,1-3H3,(H,41,46)(H,44,47)(H,48,49)(H2,42,43,50)/b27-14-.

What are the key properties of 2,4-dimethyl-5-[(Z)-[6-[[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?

2,4-dimethyl-5-[(Z)-[6-[[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 683.65 g/mol, XLogP of 7.23, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dimethyl-5-[(Z)-[6-[[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 68921921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).