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

C29H26N2O2 — CID 126204496

IUPAC(3E)-3-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one
SMILESCCOc1ccc(-n2c(C)cc(/C=C3/C(=O)N(c4ccccc4)c4ccccc43)c2C)cc1
InChIInChI=1S/C29H26N2O2/c1-4-33-25-16-14-24(15-17-25)30-20(2)18-22(21(30)3)19-27-26-12-8-9-13-28(26)31(29(27)32)23-10-6-5-7-11-23/h5-19H,4H2,1-3H3/b27-19+
InChIKeyBJAFNOPRVJQDNU-ZXVVBBHZSA-N
MW434.54 g/mol
LogP6.71
Rot. Bonds5

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

(3E)-3-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one (PubChem CID 126204496) has the molecular formula C29H26N2O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is (3E)-3-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one.

Molecular Properties

Compound Name(3E)-3-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one
PubChem CID126204496
Molecular FormulaC29H26N2O2
Molecular Weight434.54 g/mol
Exact Mass434.20
IUPAC Name(3E)-3-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one
SMILESCCOc1ccc(-n2c(C)cc(/C=C3/C(=O)N(c4ccccc4)c4ccccc43)c2C)cc1
InChIInChI=1S/C29H26N2O2/c1-4-33-25-16-14-24(15-17-25)30-20(2)18-22(21(30)3)19-27-26-12-8-9-13-28(26)31(29(27)32)23-10-6-5-7-11-23/h5-19H,4H2,1-3H3/b27-19+
InChIKeyBJAFNOPRVJQDNU-ZXVVBBHZSA-N
XLogP6.71
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
CID 126192956
(3E)-3-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one
CID 126205177
4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4285876
2-chloro-5-[2,5-dimethyl-3-[(E)-(2-oxo-1-phenylindol-3-ylidene)methyl]pyrrol-1-yl]benzoic acid
CID 126201197
(5E)-1-(4-chlorophenyl)-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126193450
ethyl (4Z)-1-(4-ethoxyphenyl)-4-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 6117212
(3E)-3-[[2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylidene]-1-phenylindol-2-one
CID 126202137
ethyl 4-[3-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126204039
methyl (4Z)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1-(4-ethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126065360
(3E)-3-[[1-[4-(cyclohexylamino)-3-nitrophenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one
CID 126205074
ethyl 4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoate
CID 124533036
(5E)-1-(2-ethoxyphenyl)-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126248946

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one?
The IUPAC name of (3E)-3-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one (CID 126204496) is (3E)-3-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one.
What is the SMILES notation for (3E)-3-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one?
The canonical SMILES for (3E)-3-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one is CCOc1ccc(-n2c(C)cc(/C=C3/C(=O)N(c4ccccc4)c4ccccc43)c2C)cc1.
What is the InChIKey of (3E)-3-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one?
The InChIKey is BJAFNOPRVJQDNU-ZXVVBBHZSA-N. The full InChI is InChI=1S/C29H26N2O2/c1-4-33-25-16-14-24(15-17-25)30-20(2)18-22(21(30)3)19-27-26-12-8-9-13-28(26)31(29(27)32)23-10-6-5-7-11-23/h5-19H,4H2,1-3H3/b27-19+.
What are the key properties of (3E)-3-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one?
(3E)-3-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one has a molecular weight of 434.54 g/mol, XLogP of 6.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one is sourced from PubChem (CID 126204496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).