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

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

2,4-dimethyl-5-[(Z)-[2-oxo-6-[[4-(trifluoromethyl)benzoyl]carbamoylamino]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 71815637) has the molecular formula C25H19F3N4O5 and a molecular weight of 512.44 g/mol. Its IUPAC name is 2,4-dimethyl-5-[(Z)-[2-oxo-6-[[4-(trifluoromethyl)benzoyl]carbamoylamino]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name	2,4-dimethyl-5-[(Z)-[2-oxo-6-[[4-(trifluoromethyl)benzoyl]carbamoylamino]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
PubChem CID	71815637
Molecular Formula	C25H19F3N4O5
Molecular Weight	512.44 g/mol
Exact Mass	512.13
IUPAC Name	2,4-dimethyl-5-[(Z)-[2-oxo-6-[[4-(trifluoromethyl)benzoyl]carbamoylamino]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
SMILES	Cc1[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)NC(=O)c4ccc(C(F)(F)F)cc4)ccc32)c(C)c1C(=O)O
InChI	InChI=1S/C25H19F3N4O5/c1-11-18(29-12(2)20(11)23(35)36)10-17-16-8-7-15(9-19(16)31-22(17)34)30-24(37)32-21(33)13-3-5-14(6-4-13)25(26,27)28/h3-10,29H,1-2H3,(H,31,34)(H,35,36)(H2,30,32,33,37)/b17-10-
InChIKey	UPGCYROFUQYVBB-YVLHZVERSA-N
XLogP	4.80
TPSA	140.39 Å²
H-Bond Donors	5
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.44
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 2,4-dimethyl-5-[(Z)-[2-oxo-6-[[4-(trifluoromethyl)benzoyl]carbamoylamino]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid (CID 71815637) is 2,4-dimethyl-5-[(Z)-[2-oxo-6-[[4-(trifluoromethyl)benzoyl]carbamoylamino]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid.

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

The canonical SMILES for 2,4-dimethyl-5-[(Z)-[2-oxo-6-[[4-(trifluoromethyl)benzoyl]carbamoylamino]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid is Cc1[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)NC(=O)c4ccc(C(F)(F)F)cc4)ccc32)c(C)c1C(=O)O.

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

The InChIKey is UPGCYROFUQYVBB-YVLHZVERSA-N. The full InChI is InChI=1S/C25H19F3N4O5/c1-11-18(29-12(2)20(11)23(35)36)10-17-16-8-7-15(9-19(16)31-22(17)34)30-24(37)32-21(33)13-3-5-14(6-4-13)25(26,27)28/h3-10,29H,1-2H3,(H,31,34)(H,35,36)(H2,30,32,33,37)/b17-10-.

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

2,4-dimethyl-5-[(Z)-[2-oxo-6-[[4-(trifluoromethyl)benzoyl]carbamoylamino]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 512.44 g/mol, XLogP of 4.80, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dimethyl-5-[(Z)-[2-oxo-6-[[4-(trifluoromethyl)benzoyl]carbamoylamino]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 71815637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).