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]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide

C41H40F3N9O4 — CID 11650721

IUPAC2,4-dimethyl-5-[(Z)-[6-[[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
SMILESCc1cn(-c2cc(C(=O)Nc3cccc(NC(=O)Nc4ccc5c(c4)NC(=O)/C5=C\c4[nH]c(C)c(C(=O)NCCN5CCCC5)c4C)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C41H40F3N9O4/c1-23-21-53(22-46-23)31-16-26(15-27(17-31)41(42,43)44)37(54)48-28-7-6-8-29(18-28)49-40(57)50-30-9-10-32-33(38(55)51-35(32)19-30)20-34-24(2)36(25(3)47-34)39(56)45-11-14-52-12-4-5-13-52/h6-10,15-22,47H,4-5,11-14H2,1-3H3,(H,45,56)(H,48,54)(H,51,55)(H2,49,50,57)/b33-20-
InChIKeyJDIUZDWMGVNHBS-UCMJSZAQSA-N
MW779.82 g/mol
LogP7.36
Rot. Bonds10

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]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide

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]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide (PubChem CID 11650721) has the molecular formula C41H40F3N9O4 and a molecular weight of 779.82 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]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name2,4-dimethyl-5-[(Z)-[6-[[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
PubChem CID11650721
Molecular FormulaC41H40F3N9O4
Molecular Weight779.82 g/mol
Exact Mass779.32
IUPAC Name2,4-dimethyl-5-[(Z)-[6-[[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
SMILESCc1cn(-c2cc(C(=O)Nc3cccc(NC(=O)Nc4ccc5c(c4)NC(=O)/C5=C\c4[nH]c(C)c(C(=O)NCCN5CCCC5)c4C)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C41H40F3N9O4/c1-23-21-53(22-46-23)31-16-26(15-27(17-31)41(42,43)44)37(54)48-28-7-6-8-29(18-28)49-40(57)50-30-9-10-32-33(38(55)51-35(32)19-30)20-34-24(2)36(25(3)47-34)39(56)45-11-14-52-12-4-5-13-52/h6-10,15-22,47H,4-5,11-14H2,1-3H3,(H,45,56)(H,48,54)(H,51,55)(H2,49,50,57)/b33-20-
InChIKeyJDIUZDWMGVNHBS-UCMJSZAQSA-N
XLogP7.36
TPSA165.28 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500779.82
LogP ≤ 57.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide with MolForge

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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]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?
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]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide (CID 11650721) 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]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide.
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]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?
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]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide is Cc1cn(-c2cc(C(=O)Nc3cccc(NC(=O)Nc4ccc5c(c4)NC(=O)/C5=C\c4[nH]c(C)c(C(=O)NCCN5CCCC5)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]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?
The InChIKey is JDIUZDWMGVNHBS-UCMJSZAQSA-N. The full InChI is InChI=1S/C41H40F3N9O4/c1-23-21-53(22-46-23)31-16-26(15-27(17-31)41(42,43)44)37(54)48-28-7-6-8-29(18-28)49-40(57)50-30-9-10-32-33(38(55)51-35(32)19-30)20-34-24(2)36(25(3)47-34)39(56)45-11-14-52-12-4-5-13-52/h6-10,15-22,47H,4-5,11-14H2,1-3H3,(H,45,56)(H,48,54)(H,51,55)(H2,49,50,57)/b33-20-.
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]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?
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]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide has a molecular weight of 779.82 g/mol, XLogP of 7.36, 10 rotatable bonds, 6 hydrogen bond donors, and 7 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]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 11650721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).