3-(4-methylimidazol-1-yl)-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoylamino]phenyl]-5-(trifluoromethyl)benzamide

About 3-(4-methylimidazol-1-yl)-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoylamino]phenyl]-5-(trifluoromethyl)benzamide

3-(4-methylimidazol-1-yl)-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoylamino]phenyl]-5-(trifluoromethyl)benzamide (PubChem CID 11534563) has the molecular formula C32H24F3N7O3 and a molecular weight of 611.58 g/mol. Its IUPAC name is 3-(4-methylimidazol-1-yl)-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoylamino]phenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name	3-(4-methylimidazol-1-yl)-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoylamino]phenyl]-5-(trifluoromethyl)benzamide
PubChem CID	11534563
Molecular Formula	C32H24F3N7O3
Molecular Weight	611.58 g/mol
Exact Mass	611.19
IUPAC Name	3-(4-methylimidazol-1-yl)-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoylamino]phenyl]-5-(trifluoromethyl)benzamide
SMILES	Cc1cn(-c2cc(C(=O)Nc3cccc(NC(=O)Nc4ccc5c(c4)NC(=O)/C5=C\c4ccc[nH]4)c3)cc(C(F)(F)F)c2)cn1
InChI	InChI=1S/C32H24F3N7O3/c1-18-16-42(17-37-18)25-11-19(10-20(12-25)32(33,34)35)29(43)38-22-4-2-5-23(13-22)39-31(45)40-24-7-8-26-27(14-21-6-3-9-36-21)30(44)41-28(26)15-24/h2-17,36H,1H3,(H,38,43)(H,41,44)(H2,39,40,45)/b27-14-
InChIKey	AXGGHGLMEDUESV-VYYCAZPPSA-N
XLogP	6.92
TPSA	132.94 Å²
H-Bond Donors	5
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.58
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylimidazol-1-yl)-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoylamino]phenyl]-5-(trifluoromethyl)benzamide?

The IUPAC name of 3-(4-methylimidazol-1-yl)-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoylamino]phenyl]-5-(trifluoromethyl)benzamide (CID 11534563) is 3-(4-methylimidazol-1-yl)-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoylamino]phenyl]-5-(trifluoromethyl)benzamide.

What is the SMILES notation for 3-(4-methylimidazol-1-yl)-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoylamino]phenyl]-5-(trifluoromethyl)benzamide?

The canonical SMILES for 3-(4-methylimidazol-1-yl)-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoylamino]phenyl]-5-(trifluoromethyl)benzamide is Cc1cn(-c2cc(C(=O)Nc3cccc(NC(=O)Nc4ccc5c(c4)NC(=O)/C5=C\c4ccc[nH]4)c3)cc(C(F)(F)F)c2)cn1.

What is the InChIKey of 3-(4-methylimidazol-1-yl)-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoylamino]phenyl]-5-(trifluoromethyl)benzamide?

The InChIKey is AXGGHGLMEDUESV-VYYCAZPPSA-N. The full InChI is InChI=1S/C32H24F3N7O3/c1-18-16-42(17-37-18)25-11-19(10-20(12-25)32(33,34)35)29(43)38-22-4-2-5-23(13-22)39-31(45)40-24-7-8-26-27(14-21-6-3-9-36-21)30(44)41-28(26)15-24/h2-17,36H,1H3,(H,38,43)(H,41,44)(H2,39,40,45)/b27-14-.

What are the key properties of 3-(4-methylimidazol-1-yl)-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoylamino]phenyl]-5-(trifluoromethyl)benzamide?

3-(4-methylimidazol-1-yl)-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoylamino]phenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 611.58 g/mol, XLogP of 6.92, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methylimidazol-1-yl)-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]carbamoylamino]phenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 11534563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).