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

C35H28F3N7O5 — CID 69274196

IUPAC2,4-dimethyl-5-[[6-[[3-[[3-(4-methylimidazol-1-yl)benzoyl]-(trifluoromethyl)amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
SMILESCc1cn(-c2cccc(C(=O)N(c3cccc(NC(=O)Nc4ccc5c(c4)NC(=O)C5=Cc4[nH]c(C)c(C(=O)O)c4C)c3)C(F)(F)F)c2)cn1
InChIInChI=1S/C35H28F3N7O5/c1-18-16-44(17-39-18)24-8-4-6-21(12-24)32(47)45(35(36,37)38)25-9-5-7-22(13-25)41-34(50)42-23-10-11-26-27(31(46)43-29(26)14-23)15-28-19(2)30(33(48)49)20(3)40-28/h4-17,40H,1-3H3,(H,43,46)(H,48,49)(H2,41,42,50)
InChIKeyXZMZADFHRHUTED-UHFFFAOYSA-N
MW683.65 g/mol
LogP7.13
Rot. Bonds7

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

2,4-dimethyl-5-[[6-[[3-[[3-(4-methylimidazol-1-yl)benzoyl]-(trifluoromethyl)amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 69274196) has the molecular formula C35H28F3N7O5 and a molecular weight of 683.65 g/mol. Its IUPAC name is 2,4-dimethyl-5-[[6-[[3-[[3-(4-methylimidazol-1-yl)benzoyl]-(trifluoromethyl)amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2,4-dimethyl-5-[[6-[[3-[[3-(4-methylimidazol-1-yl)benzoyl]-(trifluoromethyl)amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
PubChem CID69274196
Molecular FormulaC35H28F3N7O5
Molecular Weight683.65 g/mol
Exact Mass683.21
IUPAC Name2,4-dimethyl-5-[[6-[[3-[[3-(4-methylimidazol-1-yl)benzoyl]-(trifluoromethyl)amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
SMILESCc1cn(-c2cccc(C(=O)N(c3cccc(NC(=O)Nc4ccc5c(c4)NC(=O)C5=Cc4[nH]c(C)c(C(=O)O)c4C)c3)C(F)(F)F)c2)cn1
InChIInChI=1S/C35H28F3N7O5/c1-18-16-44(17-39-18)24-8-4-6-21(12-24)32(47)45(35(36,37)38)25-9-5-7-22(13-25)41-34(50)42-23-10-11-26-27(31(46)43-29(26)14-23)15-28-19(2)30(33(48)49)20(3)40-28/h4-17,40H,1-3H3,(H,43,46)(H,48,49)(H2,41,42,50)
InChIKeyXZMZADFHRHUTED-UHFFFAOYSA-N
XLogP7.13
TPSA161.45 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.65
LogP ≤ 57.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[[6-[[3-[[3-(4-methylimidazol-1-yl)benzoyl]-(trifluoromethyl)amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 2,4-dimethyl-5-[[6-[[3-[[3-(4-methylimidazol-1-yl)benzoyl]-(trifluoromethyl)amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid (CID 69274196) is 2,4-dimethyl-5-[[6-[[3-[[3-(4-methylimidazol-1-yl)benzoyl]-(trifluoromethyl)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-[[6-[[3-[[3-(4-methylimidazol-1-yl)benzoyl]-(trifluoromethyl)amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 2,4-dimethyl-5-[[6-[[3-[[3-(4-methylimidazol-1-yl)benzoyl]-(trifluoromethyl)amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid is Cc1cn(-c2cccc(C(=O)N(c3cccc(NC(=O)Nc4ccc5c(c4)NC(=O)C5=Cc4[nH]c(C)c(C(=O)O)c4C)c3)C(F)(F)F)c2)cn1.
What is the InChIKey of 2,4-dimethyl-5-[[6-[[3-[[3-(4-methylimidazol-1-yl)benzoyl]-(trifluoromethyl)amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?
The InChIKey is XZMZADFHRHUTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28F3N7O5/c1-18-16-44(17-39-18)24-8-4-6-21(12-24)32(47)45(35(36,37)38)25-9-5-7-22(13-25)41-34(50)42-23-10-11-26-27(31(46)43-29(26)14-23)15-28-19(2)30(33(48)49)20(3)40-28/h4-17,40H,1-3H3,(H,43,46)(H,48,49)(H2,41,42,50).
What are the key properties of 2,4-dimethyl-5-[[6-[[3-[[3-(4-methylimidazol-1-yl)benzoyl]-(trifluoromethyl)amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?
2,4-dimethyl-5-[[6-[[3-[[3-(4-methylimidazol-1-yl)benzoyl]-(trifluoromethyl)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 7.13, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[[6-[[3-[[3-(4-methylimidazol-1-yl)benzoyl]-(trifluoromethyl)amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 69274196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).