(3E)-6-chloro-3-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1H-indol-2-one

C21H15Cl3N2O — CID 21370127

IUPAC(3E)-6-chloro-3-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1H-indol-2-one
SMILESCc1cc(/C=C2/C(=O)Nc3cc(Cl)ccc32)c(C)n1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H15Cl3N2O/c1-11-5-13(12(2)26(11)17-8-15(23)7-16(24)9-17)6-19-18-4-3-14(22)10-20(18)25-21(19)27/h3-10H,1-2H3,(H,25,27)/b19-6+
InChIKeyFGIYHHBNJNADKC-KPSZGOFPSA-N
MW417.72 g/mol
LogP6.55
Rot. Bonds2

About (3E)-6-chloro-3-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1H-indol-2-one

(3E)-6-chloro-3-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1H-indol-2-one (PubChem CID 21370127) has the molecular formula C21H15Cl3N2O and a molecular weight of 417.72 g/mol. Its IUPAC name is (3E)-6-chloro-3-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-6-chloro-3-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1H-indol-2-one
PubChem CID21370127
Molecular FormulaC21H15Cl3N2O
Molecular Weight417.72 g/mol
Exact Mass416.02
IUPAC Name(3E)-6-chloro-3-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1H-indol-2-one
SMILESCc1cc(/C=C2/C(=O)Nc3cc(Cl)ccc32)c(C)n1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H15Cl3N2O/c1-11-5-13(12(2)26(11)17-8-15(23)7-16(24)9-17)6-19-18-4-3-14(22)10-20(18)25-21(19)27/h3-10H,1-2H3,(H,25,27)/b19-6+
InChIKeyFGIYHHBNJNADKC-KPSZGOFPSA-N
XLogP6.55
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.72
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-6-chloro-3-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-6-chloro-3-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1H-indol-2-one (CID 21370127) is (3E)-6-chloro-3-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-6-chloro-3-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-6-chloro-3-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1H-indol-2-one is Cc1cc(/C=C2/C(=O)Nc3cc(Cl)ccc32)c(C)n1-c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (3E)-6-chloro-3-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1H-indol-2-one?
The InChIKey is FGIYHHBNJNADKC-KPSZGOFPSA-N. The full InChI is InChI=1S/C21H15Cl3N2O/c1-11-5-13(12(2)26(11)17-8-15(23)7-16(24)9-17)6-19-18-4-3-14(22)10-20(18)25-21(19)27/h3-10H,1-2H3,(H,25,27)/b19-6+.
What are the key properties of (3E)-6-chloro-3-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1H-indol-2-one?
(3E)-6-chloro-3-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1H-indol-2-one has a molecular weight of 417.72 g/mol, XLogP of 6.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-chloro-3-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 21370127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).