1-ethyl-3-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indol-2-one

C18H20N2O — CID 951638

IUPAC1-ethyl-3-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indol-2-one
SMILESCCN1C(=O)C(=Cc2cc(C)n(C)c2C)c2ccccc21
InChIInChI=1S/C18H20N2O/c1-5-20-17-9-7-6-8-15(17)16(18(20)21)11-14-10-12(2)19(4)13(14)3/h6-11H,5H2,1-4H3
InChIKeyWCYOHYGDRQATQE-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.55
Rot. Bonds2

About 1-ethyl-3-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indol-2-one

1-ethyl-3-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indol-2-one (PubChem CID 951638) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 1-ethyl-3-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indol-2-one.

Molecular Properties

Compound Name1-ethyl-3-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indol-2-one
PubChem CID951638
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name1-ethyl-3-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indol-2-one
SMILESCCN1C(=O)C(=Cc2cc(C)n(C)c2C)c2ccccc21
InChIInChI=1S/C18H20N2O/c1-5-20-17-9-7-6-8-15(17)16(18(20)21)11-14-10-12(2)19(4)13(14)3/h6-11H,5H2,1-4H3
InChIKeyWCYOHYGDRQATQE-UHFFFAOYSA-N
XLogP3.55
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-[(4,5-dimethoxy-2-methylphenyl)methylidene]-1-ethylindol-2-one
CID 126119662
(3Z)-1-ethyl-5-morpholin-4-ylsulfonyl-3-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indol-2-one
CID 6239524
3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-ethylindol-2-one
CID 91046180
(3Z)-3-[(2,5-dimethoxyphenyl)methylidene]-1-ethylindol-2-one
CID 126120168
(3Z)-1-ethyl-3-(1H-indol-3-ylmethylidene)indol-2-one
CID 5425458
(3Z)-3-[(2,4-diethoxyphenyl)methylidene]-1-ethylindol-2-one
CID 126117097
(3Z)-3-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1-ethylindol-2-one
CID 126117481
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-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-ethylindol-2-one
CID 126204603
(3Z)-3-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methylpropyl)indol-2-one
CID 126116199

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indol-2-one?
The IUPAC name of 1-ethyl-3-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indol-2-one (CID 951638) is 1-ethyl-3-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indol-2-one.
What is the SMILES notation for 1-ethyl-3-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indol-2-one?
The canonical SMILES for 1-ethyl-3-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indol-2-one is CCN1C(=O)C(=Cc2cc(C)n(C)c2C)c2ccccc21.
What is the InChIKey of 1-ethyl-3-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indol-2-one?
The InChIKey is WCYOHYGDRQATQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-5-20-17-9-7-6-8-15(17)16(18(20)21)11-14-10-12(2)19(4)13(14)3/h6-11H,5H2,1-4H3.
What are the key properties of 1-ethyl-3-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indol-2-one?
1-ethyl-3-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indol-2-one has a molecular weight of 280.37 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indol-2-one is sourced from PubChem (CID 951638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).