(3E)-3-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethylindol-2-one

C23H20Cl2N2O — CID 126204997

IUPAC(3E)-3-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethylindol-2-one
SMILESCCN1C(=O)/C(=C/c2cc(C)n(-c3cccc(Cl)c3Cl)c2C)c2ccccc21
InChIInChI=1S/C23H20Cl2N2O/c1-4-26-20-10-6-5-8-17(20)18(23(26)28)13-16-12-14(2)27(15(16)3)21-11-7-9-19(24)22(21)25/h5-13H,4H2,1-3H3/b18-13+
InChIKeyFGESCQOLYXEJPB-QGOAFFKASA-N
MW411.33 g/mol
LogP6.31
Rot. Bonds3

About (3E)-3-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethylindol-2-one

(3E)-3-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethylindol-2-one (PubChem CID 126204997) has the molecular formula C23H20Cl2N2O and a molecular weight of 411.33 g/mol. Its IUPAC name is (3E)-3-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethylindol-2-one.

Molecular Properties

Compound Name(3E)-3-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethylindol-2-one
PubChem CID126204997
Molecular FormulaC23H20Cl2N2O
Molecular Weight411.33 g/mol
Exact Mass410.10
IUPAC Name(3E)-3-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethylindol-2-one
SMILESCCN1C(=O)/C(=C/c2cc(C)n(-c3cccc(Cl)c3Cl)c2C)c2ccccc21
InChIInChI=1S/C23H20Cl2N2O/c1-4-26-20-10-6-5-8-17(20)18(23(26)28)13-16-12-14(2)27(15(16)3)21-11-7-9-19(24)22(21)25/h5-13H,4H2,1-3H3/b18-13+
InChIKeyFGESCQOLYXEJPB-QGOAFFKASA-N
XLogP6.31
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.33
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', '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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Related Compounds

1-ethyl-3-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indol-2-one
CID 951638
ethyl 4-[3-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126204039
(3Z)-3-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methylpropyl)indol-2-one
CID 126116199
5-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126003408
ethyl 4-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
CID 3507401
(5E)-5-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126253497
methyl (4Z)-1-(2-chlorophenyl)-4-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126060613
3-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one
CID 4979872
3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-ethylindol-2-one
CID 91046180
2-[3-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126199327
(3E)-3-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one
CID 126205177
(5E)-5-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
CID 126398421

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethylindol-2-one?
The IUPAC name of (3E)-3-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethylindol-2-one (CID 126204997) is (3E)-3-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethylindol-2-one.
What is the SMILES notation for (3E)-3-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethylindol-2-one?
The canonical SMILES for (3E)-3-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethylindol-2-one is CCN1C(=O)/C(=C/c2cc(C)n(-c3cccc(Cl)c3Cl)c2C)c2ccccc21.
What is the InChIKey of (3E)-3-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethylindol-2-one?
The InChIKey is FGESCQOLYXEJPB-QGOAFFKASA-N. The full InChI is InChI=1S/C23H20Cl2N2O/c1-4-26-20-10-6-5-8-17(20)18(23(26)28)13-16-12-14(2)27(15(16)3)21-11-7-9-19(24)22(21)25/h5-13H,4H2,1-3H3/b18-13+.
What are the key properties of (3E)-3-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethylindol-2-one?
(3E)-3-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethylindol-2-one has a molecular weight of 411.33 g/mol, XLogP of 6.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethylindol-2-one is sourced from PubChem (CID 126204997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).