2-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]indene-1,3-dione

C18H17NO2 — CID 848081

IUPAC2-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]indene-1,3-dione
SMILESCCn1c(C)cc(C=C2C(=O)c3ccccc3C2=O)c1C
InChIInChI=1S/C18H17NO2/c1-4-19-11(2)9-13(12(19)3)10-16-17(20)14-7-5-6-8-15(14)18(16)21/h5-10H,4H2,1-3H3
InChIKeyUMIPDSYINQNGJY-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.59
Rot. Bonds2

About 2-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]indene-1,3-dione

2-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]indene-1,3-dione (PubChem CID 848081) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]indene-1,3-dione
PubChem CID848081
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name2-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]indene-1,3-dione
SMILESCCn1c(C)cc(C=C2C(=O)c3ccccc3C2=O)c1C
InChIInChI=1S/C18H17NO2/c1-4-19-11(2)9-13(12(19)3)10-16-17(20)14-7-5-6-8-15(14)18(16)21/h5-10H,4H2,1-3H3
InChIKeyUMIPDSYINQNGJY-UHFFFAOYSA-N
XLogP3.59
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-(Pyridin-2-yl)-1H-indene-1,3(2H)-dione
CID 238065
Prt-4165
CID 207893
(e)-2-(Pyridin-2-ylmethylene)-2,3-dihydro-1h-inden-1-one
CID 6526506
1-benzyl-2-ethyl-4,5,6,7-tetrahydro-1H-indol-4-one
CID 11128828
5-propan-2-yl-7,8-dihydro-6H-indeno[1,2-b]indole-9,10-dione
CID 24764502
1,5-dimethyl-4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]pyrrole-2-carbonitrile
CID 5975065
1,1'-(1-benzyl-2,5-dimethyl-1H-pyrrole-3,4-diyl)diethanone
CID 3858776
(2E)-2-[(1-methylpyrrol-2-yl)methylidene]-3,4-dihydronaphthalen-1-one
CID 5799835
(2E)-2-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)methylene]indan-1-one
CID 12005106
2-[[2,5-Dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]indene-1,3-dione
CID 878946
5-(3,3-dimethyl-1-oxo-2,3-dihydro-1H-inden-5-yl)-1-methyl-1H-pyrrole-2-carbonitrile
CID 16004661
1-methyl-5-(1-oxo-2,3-dihydro-1H-inden-5-yl)-1H-pyrrole-2-carbonitrile
CID 24987018

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]indene-1,3-dione?
The IUPAC name of 2-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]indene-1,3-dione (CID 848081) is 2-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]indene-1,3-dione?
The canonical SMILES for 2-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]indene-1,3-dione is CCn1c(C)cc(C=C2C(=O)c3ccccc3C2=O)c1C.
What is the InChIKey of 2-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]indene-1,3-dione?
The InChIKey is UMIPDSYINQNGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-4-19-11(2)9-13(12(19)3)10-16-17(20)14-7-5-6-8-15(14)18(16)21/h5-10H,4H2,1-3H3.
What are the key properties of 2-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]indene-1,3-dione?
2-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]indene-1,3-dione has a molecular weight of 279.34 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]indene-1,3-dione is sourced from PubChem (CID 848081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).