2,4-dimethyl-5-[(Z)-[6-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide

C38H38F3N7O4 — CID 11672102

About 2,4-dimethyl-5-[(Z)-[6-[[2-methyl-5-[[3-(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-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide (PubChem CID 11672102) has the molecular formula C38H38F3N7O4 and a molecular weight of 713.76 g/mol. Its IUPAC name is 2,4-dimethyl-5-[(Z)-[6-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 2,4-dimethyl-5-[(Z)-[6-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
• PubChem CID: 11672102
• Molecular Formula: C38H38F3N7O4
• Molecular Weight: 713.76 g/mol
• Exact Mass: 713.29
• IUPAC Name: 2,4-dimethyl-5-[(Z)-[6-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
• SMILES: Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)Nc1ccc2c(c1)NC(=O)/C2=C\c1[nH]c(C)c(C(=O)NCCN2CCCC2)c1C
• InChI: InChI=1S/C38H38F3N7O4/c1-21-9-10-26(44-34(49)24-7-6-8-25(17-24)38(39,40)41)18-30(21)47-37(52)45-27-11-12-28-29(35(50)46-32(28)19-27)20-31-22(2)33(23(3)43-31)36(51)42-13-16-48-14-4-5-15-48/h6-12,17-20,43H,4-5,13-16H2,1-3H3,(H,42,51)(H,44,49)(H,46,50)(H2,45,47,52)/b29-20-
• InChIKey: LDAZNIKMYRBUOF-BRPDVVIDSA-N
• XLogP: 7.17
• TPSA: 147.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	713.76
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

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-[[2-methyl-5-[[3-(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-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide (CID 11672102) is 2,4-dimethyl-5-[(Z)-[6-[[2-methyl-5-[[3-(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-[[2-methyl-5-[[3-(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-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)Nc1ccc2c(c1)NC(=O)/C2=C\c1[nH]c(C)c(C(=O)NCCN2CCCC2)c1C.

What is the InChIKey of 2,4-dimethyl-5-[(Z)-[6-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide?

The InChIKey is LDAZNIKMYRBUOF-BRPDVVIDSA-N. The full InChI is InChI=1S/C38H38F3N7O4/c1-21-9-10-26(44-34(49)24-7-6-8-25(17-24)38(39,40)41)18-30(21)47-37(52)45-27-11-12-28-29(35(50)46-32(28)19-27)20-31-22(2)33(23(3)43-31)36(51)42-13-16-48-14-4-5-15-48/h6-12,17-20,43H,4-5,13-16H2,1-3H3,(H,42,51)(H,44,49)(H,46,50)(H2,45,47,52)/b29-20-.

What are the key properties of 2,4-dimethyl-5-[(Z)-[6-[[2-methyl-5-[[3-(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-[[2-methyl-5-[[3-(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 713.76 g/mol, XLogP of 7.17, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dimethyl-5-[(Z)-[6-[[2-methyl-5-[[3-(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 11672102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).