(3Z)-3-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methylpropyl)indol-2-one

C25H25ClN2O — CID 126116199

IUPAC(3Z)-3-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methylpropyl)indol-2-one
SMILESCc1cc(/C=C2\C(=O)N(CC(C)C)c3ccccc32)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C25H25ClN2O/c1-16(2)15-27-24-8-6-5-7-22(24)23(25(27)29)14-19-13-17(3)28(18(19)4)21-11-9-20(26)10-12-21/h5-14,16H,15H2,1-4H3/b23-14-
InChIKeyNBPZMNAPGJACIS-UCQKPKSFSA-N
MW404.94 g/mol
LogP6.29
Rot. Bonds4

About (3Z)-3-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methylpropyl)indol-2-one

(3Z)-3-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methylpropyl)indol-2-one (PubChem CID 126116199) has the molecular formula C25H25ClN2O and a molecular weight of 404.94 g/mol. Its IUPAC name is (3Z)-3-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methylpropyl)indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methylpropyl)indol-2-one
PubChem CID126116199
Molecular FormulaC25H25ClN2O
Molecular Weight404.94 g/mol
Exact Mass404.17
IUPAC Name(3Z)-3-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methylpropyl)indol-2-one
SMILESCc1cc(/C=C2\C(=O)N(CC(C)C)c3ccccc32)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C25H25ClN2O/c1-16(2)15-27-24-8-6-5-7-22(24)23(25(27)29)14-19-13-17(3)28(18(19)4)21-11-9-20(26)10-12-21/h5-14,16H,15H2,1-4H3/b23-14-
InChIKeyNBPZMNAPGJACIS-UCQKPKSFSA-N
XLogP6.29
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.94
LogP ≤ 56.29
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

(3E)-3-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethylindol-2-one
CID 126204997
ethyl 4-[3-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126204039
(3Z)-3-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one
CID 126121163
(3Z)-3-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one
CID 126118417
(3E)-3-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one
CID 126205177
2-chloro-5-[2,5-dimethyl-3-[(E)-(2-oxo-1-phenylindol-3-ylidene)methyl]pyrrol-1-yl]benzoic acid
CID 126201197
1-ethyl-3-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indol-2-one
CID 951638
(3E)-3-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one
CID 126204496
5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 3541813
(3Z)-3-[(2,4-dimethoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one
CID 126141856
ethyl 4-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
CID 3507401
methyl 4-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
CID 4643028

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methylpropyl)indol-2-one?
The IUPAC name of (3Z)-3-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methylpropyl)indol-2-one (CID 126116199) is (3Z)-3-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methylpropyl)indol-2-one.
What is the SMILES notation for (3Z)-3-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methylpropyl)indol-2-one?
The canonical SMILES for (3Z)-3-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methylpropyl)indol-2-one is Cc1cc(/C=C2\C(=O)N(CC(C)C)c3ccccc32)c(C)n1-c1ccc(Cl)cc1.
What is the InChIKey of (3Z)-3-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methylpropyl)indol-2-one?
The InChIKey is NBPZMNAPGJACIS-UCQKPKSFSA-N. The full InChI is InChI=1S/C25H25ClN2O/c1-16(2)15-27-24-8-6-5-7-22(24)23(25(27)29)14-19-13-17(3)28(18(19)4)21-11-9-20(26)10-12-21/h5-14,16H,15H2,1-4H3/b23-14-.
What are the key properties of (3Z)-3-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methylpropyl)indol-2-one?
(3Z)-3-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methylpropyl)indol-2-one has a molecular weight of 404.94 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methylpropyl)indol-2-one is sourced from PubChem (CID 126116199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).