(3E)-3-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one

C28H23ClN2O — CID 126205177

IUPAC(3E)-3-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one
SMILESCc1ccc(-n2c(C)cc(/C=C3/C(=O)N(c4ccccc4)c4ccccc43)c2C)cc1Cl
InChIInChI=1S/C28H23ClN2O/c1-18-13-14-23(17-26(18)29)30-19(2)15-21(20(30)3)16-25-24-11-7-8-12-27(24)31(28(25)32)22-9-5-4-6-10-22/h4-17H,1-3H3/b25-16+
InChIKeyGIPLTKVEIQAREB-PCLIKHOPSA-N
MW438.96 g/mol
LogP7.27
Rot. Bonds3

About (3E)-3-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one

(3E)-3-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one (PubChem CID 126205177) has the molecular formula C28H23ClN2O and a molecular weight of 438.96 g/mol. Its IUPAC name is (3E)-3-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one.

Molecular Properties

Compound Name(3E)-3-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one
PubChem CID126205177
Molecular FormulaC28H23ClN2O
Molecular Weight438.96 g/mol
Exact Mass438.15
IUPAC Name(3E)-3-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one
SMILESCc1ccc(-n2c(C)cc(/C=C3/C(=O)N(c4ccccc4)c4ccccc43)c2C)cc1Cl
InChIInChI=1S/C28H23ClN2O/c1-18-13-14-23(17-26(18)29)30-19(2)15-21(20(30)3)16-25-24-11-7-8-12-27(24)31(28(25)32)22-9-5-4-6-10-22/h4-17H,1-3H3/b25-16+
InChIKeyGIPLTKVEIQAREB-PCLIKHOPSA-N
XLogP7.27
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.96
LogP ≤ 57.27
H-Bond Donors ≤ 50
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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Related Compounds

2-chloro-5-[2,5-dimethyl-3-[(E)-(2-oxo-1-phenylindol-3-ylidene)methyl]pyrrol-1-yl]benzoic acid
CID 126201197
(3E)-3-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one
CID 126204496
(3E)-3-[[2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylidene]-1-phenylindol-2-one
CID 126202137
2-chloro-4-[3-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 124531287
(3E)-3-[[1-[4-(cyclohexylamino)-3-nitrophenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one
CID 126205074
5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 3541813
1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 974661
(4E)-2-(3-chlorophenyl)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]isoquinoline-1,3-dione
CID 2456646
4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione
CID 4966812
(4Z)-4-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 124650433
(3Z)-3-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methylpropyl)indol-2-one
CID 126116199
1-(4-chlorophenyl)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2861110

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one?
The IUPAC name of (3E)-3-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one (CID 126205177) is (3E)-3-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one.
What is the SMILES notation for (3E)-3-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one?
The canonical SMILES for (3E)-3-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one is Cc1ccc(-n2c(C)cc(/C=C3/C(=O)N(c4ccccc4)c4ccccc43)c2C)cc1Cl.
What is the InChIKey of (3E)-3-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one?
The InChIKey is GIPLTKVEIQAREB-PCLIKHOPSA-N. The full InChI is InChI=1S/C28H23ClN2O/c1-18-13-14-23(17-26(18)29)30-19(2)15-21(20(30)3)16-25-24-11-7-8-12-27(24)31(28(25)32)22-9-5-4-6-10-22/h4-17H,1-3H3/b25-16+.
What are the key properties of (3E)-3-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one?
(3E)-3-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one has a molecular weight of 438.96 g/mol, XLogP of 7.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one is sourced from PubChem (CID 126205177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).