(3E)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1H-indol-2-one

C21H18N2O — CID 964191

IUPAC(3E)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1H-indol-2-one
SMILESCc1cc(/C=C2/C(=O)Nc3ccccc32)c(C)n1-c1ccccc1
InChIInChI=1S/C21H18N2O/c1-14-12-16(15(2)23(14)17-8-4-3-5-9-17)13-19-18-10-6-7-11-20(18)22-21(19)24/h3-13H,1-2H3,(H,22,24)/b19-13+
InChIKeyGYLLAYYAERSMGO-CPNJWEJPSA-N
MW314.39 g/mol
LogP4.59
Rot. Bonds2

About (3E)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1H-indol-2-one

(3E)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1H-indol-2-one (PubChem CID 964191) has the molecular formula C21H18N2O and a molecular weight of 314.39 g/mol. Its IUPAC name is (3E)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1H-indol-2-one
PubChem CID964191
Molecular FormulaC21H18N2O
Molecular Weight314.39 g/mol
Exact Mass314.14
IUPAC Name(3E)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1H-indol-2-one
SMILESCc1cc(/C=C2/C(=O)Nc3ccccc32)c(C)n1-c1ccccc1
InChIInChI=1S/C21H18N2O/c1-14-12-16(15(2)23(14)17-8-4-3-5-9-17)13-19-18-10-6-7-11-20(18)22-21(19)24/h3-13H,1-2H3,(H,22,24)/b19-13+
InChIKeyGYLLAYYAERSMGO-CPNJWEJPSA-N
XLogP4.59
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 54.59
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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Related Compounds

(2Z)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-4H-1,4-benzothiazin-3-one
CID 126103856
(5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1355287
(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-ethyl-1,3-diazinane-2,4,6-trione
CID 2291421
(3E)-6-chloro-3-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1H-indol-2-one
CID 21370127
5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 3541813
(5Z)-1-(4-bromophenyl)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1116900
5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3381230
5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 3121516
(3E)-6-chloro-3-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1H-indol-2-one
CID 21370109
(3E)-3-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-6-chloro-1H-indol-2-one
CID 21370141
(5E)-1-(4-bromophenyl)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1207518
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-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1H-indol-2-one (CID 964191) is (3E)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1H-indol-2-one is Cc1cc(/C=C2/C(=O)Nc3ccccc32)c(C)n1-c1ccccc1.
What is the InChIKey of (3E)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1H-indol-2-one?
The InChIKey is GYLLAYYAERSMGO-CPNJWEJPSA-N. The full InChI is InChI=1S/C21H18N2O/c1-14-12-16(15(2)23(14)17-8-4-3-5-9-17)13-19-18-10-6-7-11-20(18)22-21(19)24/h3-13H,1-2H3,(H,22,24)/b19-13+.
What are the key properties of (3E)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1H-indol-2-one?
(3E)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1H-indol-2-one has a molecular weight of 314.39 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 964191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).