2,4-dimethyl-1-[[2-oxo-4-[3-(trifluoromethyl)phenyl]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid;3-[[3-(3,5-dimethylpiperazine-1-carbonyl)-5-methyl-1H-pyrrol-2-yl]methylidene]-4-[2-(trifluoromethyl)phenyl]-1H-indol-2-one

C51H44F6N6O5 — CID 173224735

IUPAC2,4-dimethyl-1-[[2-oxo-4-[3-(trifluoromethyl)phenyl]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid;3-[[3-(3,5-dimethylpiperazine-1-carbonyl)-5-methyl-1H-pyrrol-2-yl]methylidene]-4-[2-(trifluoromethyl)phenyl]-1H-indol-2-one
SMILESCc1cc(C(=O)N2CC(C)NC(C)C2)c(C=C2C(=O)Nc3cccc(-c4ccccc4C(F)(F)F)c32)[nH]1.Cc1cn(C=C2C(=O)Nc3cccc(-c4cccc(C(F)(F)F)c4)c32)c(C)c1C(=O)O
InChIInChI=1S/C28H27F3N4O2.C23H17F3N2O3/c1-15-11-20(27(37)35-13-16(2)32-17(3)14-35)24(33-15)12-21-25-19(8-6-10-23(25)34-26(21)36)18-7-4-5-9-22(18)28(29,30)31;1-12-10-28(13(2)19(12)22(30)31)11-17-20-16(7-4-8-18(20)27-21(17)29)14-5-3-6-15(9-14)23(24,25)26/h4-12,16-17,32-33H,13-14H2,1-3H3,(H,34,36);3-11H,1-2H3,(H,27,29)(H,30,31)
InChIKeyRBEAARMEMXANLP-UHFFFAOYSA-N
MW934.94 g/mol
LogP10.76
Rot. Bonds6

About 2,4-dimethyl-1-[[2-oxo-4-[3-(trifluoromethyl)phenyl]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid;3-[[3-(3,5-dimethylpiperazine-1-carbonyl)-5-methyl-1H-pyrrol-2-yl]methylidene]-4-[2-(trifluoromethyl)phenyl]-1H-indol-2-one

2,4-dimethyl-1-[[2-oxo-4-[3-(trifluoromethyl)phenyl]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid;3-[[3-(3,5-dimethylpiperazine-1-carbonyl)-5-methyl-1H-pyrrol-2-yl]methylidene]-4-[2-(trifluoromethyl)phenyl]-1H-indol-2-one (PubChem CID 173224735) has the molecular formula C51H44F6N6O5 and a molecular weight of 934.94 g/mol. Its IUPAC name is 2,4-dimethyl-1-[[2-oxo-4-[3-(trifluoromethyl)phenyl]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid;3-[[3-(3,5-dimethylpiperazine-1-carbonyl)-5-methyl-1H-pyrrol-2-yl]methylidene]-4-[2-(trifluoromethyl)phenyl]-1H-indol-2-one.

Molecular Properties

Compound Name2,4-dimethyl-1-[[2-oxo-4-[3-(trifluoromethyl)phenyl]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid;3-[[3-(3,5-dimethylpiperazine-1-carbonyl)-5-methyl-1H-pyrrol-2-yl]methylidene]-4-[2-(trifluoromethyl)phenyl]-1H-indol-2-one
PubChem CID173224735
Molecular FormulaC51H44F6N6O5
Molecular Weight934.94 g/mol
Exact Mass934.33
IUPAC Name2,4-dimethyl-1-[[2-oxo-4-[3-(trifluoromethyl)phenyl]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid;3-[[3-(3,5-dimethylpiperazine-1-carbonyl)-5-methyl-1H-pyrrol-2-yl]methylidene]-4-[2-(trifluoromethyl)phenyl]-1H-indol-2-one
SMILESCc1cc(C(=O)N2CC(C)NC(C)C2)c(C=C2C(=O)Nc3cccc(-c4ccccc4C(F)(F)F)c32)[nH]1.Cc1cn(C=C2C(=O)Nc3cccc(-c4cccc(C(F)(F)F)c4)c32)c(C)c1C(=O)O
InChIInChI=1S/C28H27F3N4O2.C23H17F3N2O3/c1-15-11-20(27(37)35-13-16(2)32-17(3)14-35)24(33-15)12-21-25-19(8-6-10-23(25)34-26(21)36)18-7-4-5-9-22(18)28(29,30)31;1-12-10-28(13(2)19(12)22(30)31)11-17-20-16(7-4-8-18(20)27-21(17)29)14-5-3-6-15(9-14)23(24,25)26/h4-12,16-17,32-33H,13-14H2,1-3H3,(H,34,36);3-11H,1-2H3,(H,27,29)(H,30,31)
InChIKeyRBEAARMEMXANLP-UHFFFAOYSA-N
XLogP10.76
TPSA148.56 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.94
LogP ≤ 510.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,4-dimethyl-1-[[2-oxo-4-[3-(trifluoromethyl)phenyl]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid;3-[[3-(3,5-dimethylpiperazine-1-carbonyl)-5-methyl-1H-pyrrol-2-yl]methylidene]-4-[2-(trifluoromethyl)phenyl]-1H-indol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-1-[[2-oxo-4-[3-(trifluoromethyl)phenyl]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid;3-[[3-(3,5-dimethylpiperazine-1-carbonyl)-5-methyl-1H-pyrrol-2-yl]methylidene]-4-[2-(trifluoromethyl)phenyl]-1H-indol-2-one?
The IUPAC name of 2,4-dimethyl-1-[[2-oxo-4-[3-(trifluoromethyl)phenyl]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid;3-[[3-(3,5-dimethylpiperazine-1-carbonyl)-5-methyl-1H-pyrrol-2-yl]methylidene]-4-[2-(trifluoromethyl)phenyl]-1H-indol-2-one (CID 173224735) is 2,4-dimethyl-1-[[2-oxo-4-[3-(trifluoromethyl)phenyl]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid;3-[[3-(3,5-dimethylpiperazine-1-carbonyl)-5-methyl-1H-pyrrol-2-yl]methylidene]-4-[2-(trifluoromethyl)phenyl]-1H-indol-2-one.
What is the SMILES notation for 2,4-dimethyl-1-[[2-oxo-4-[3-(trifluoromethyl)phenyl]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid;3-[[3-(3,5-dimethylpiperazine-1-carbonyl)-5-methyl-1H-pyrrol-2-yl]methylidene]-4-[2-(trifluoromethyl)phenyl]-1H-indol-2-one?
The canonical SMILES for 2,4-dimethyl-1-[[2-oxo-4-[3-(trifluoromethyl)phenyl]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid;3-[[3-(3,5-dimethylpiperazine-1-carbonyl)-5-methyl-1H-pyrrol-2-yl]methylidene]-4-[2-(trifluoromethyl)phenyl]-1H-indol-2-one is Cc1cc(C(=O)N2CC(C)NC(C)C2)c(C=C2C(=O)Nc3cccc(-c4ccccc4C(F)(F)F)c32)[nH]1.Cc1cn(C=C2C(=O)Nc3cccc(-c4cccc(C(F)(F)F)c4)c32)c(C)c1C(=O)O.
What is the InChIKey of 2,4-dimethyl-1-[[2-oxo-4-[3-(trifluoromethyl)phenyl]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid;3-[[3-(3,5-dimethylpiperazine-1-carbonyl)-5-methyl-1H-pyrrol-2-yl]methylidene]-4-[2-(trifluoromethyl)phenyl]-1H-indol-2-one?
The InChIKey is RBEAARMEMXANLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O2.C23H17F3N2O3/c1-15-11-20(27(37)35-13-16(2)32-17(3)14-35)24(33-15)12-21-25-19(8-6-10-23(25)34-26(21)36)18-7-4-5-9-22(18)28(29,30)31;1-12-10-28(13(2)19(12)22(30)31)11-17-20-16(7-4-8-18(20)27-21(17)29)14-5-3-6-15(9-14)23(24,25)26/h4-12,16-17,32-33H,13-14H2,1-3H3,(H,34,36);3-11H,1-2H3,(H,27,29)(H,30,31).
What are the key properties of 2,4-dimethyl-1-[[2-oxo-4-[3-(trifluoromethyl)phenyl]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid;3-[[3-(3,5-dimethylpiperazine-1-carbonyl)-5-methyl-1H-pyrrol-2-yl]methylidene]-4-[2-(trifluoromethyl)phenyl]-1H-indol-2-one?
2,4-dimethyl-1-[[2-oxo-4-[3-(trifluoromethyl)phenyl]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid;3-[[3-(3,5-dimethylpiperazine-1-carbonyl)-5-methyl-1H-pyrrol-2-yl]methylidene]-4-[2-(trifluoromethyl)phenyl]-1H-indol-2-one has a molecular weight of 934.94 g/mol, XLogP of 10.76, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-1-[[2-oxo-4-[3-(trifluoromethyl)phenyl]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid;3-[[3-(3,5-dimethylpiperazine-1-carbonyl)-5-methyl-1H-pyrrol-2-yl]methylidene]-4-[2-(trifluoromethyl)phenyl]-1H-indol-2-one is sourced from PubChem (CID 173224735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).