ethyl (2E)-2-[(1,2-dimethyl-5-nitroindol-3-yl)methylidene]-3-oxobutanoate

C17H18N2O5 — CID 786063

IUPACethyl (2E)-2-[(1,2-dimethyl-5-nitroindol-3-yl)methylidene]-3-oxobutanoate
SMILESCCOC(=O)/C(=C/c1c(C)n(C)c2ccc([N+](=O)[O-])cc12)C(C)=O
InChIInChI=1S/C17H18N2O5/c1-5-24-17(21)14(11(3)20)9-13-10(2)18(4)16-7-6-12(19(22)23)8-15(13)16/h6-9H,5H2,1-4H3/b14-9+
InChIKeyZCGLQZOKVZMGPE-NTEUORMPSA-N
MW330.34 g/mol
LogP2.93
Rot. Bonds5

About ethyl (2E)-2-[(1,2-dimethyl-5-nitroindol-3-yl)methylidene]-3-oxobutanoate

ethyl (2E)-2-[(1,2-dimethyl-5-nitroindol-3-yl)methylidene]-3-oxobutanoate (PubChem CID 786063) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is ethyl (2E)-2-[(1,2-dimethyl-5-nitroindol-3-yl)methylidene]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2E)-2-[(1,2-dimethyl-5-nitroindol-3-yl)methylidene]-3-oxobutanoate
PubChem CID786063
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Nameethyl (2E)-2-[(1,2-dimethyl-5-nitroindol-3-yl)methylidene]-3-oxobutanoate
SMILESCCOC(=O)/C(=C/c1c(C)n(C)c2ccc([N+](=O)[O-])cc12)C(C)=O
InChIInChI=1S/C17H18N2O5/c1-5-24-17(21)14(11(3)20)9-13-10(2)18(4)16-7-6-12(19(22)23)8-15(13)16/h6-9H,5H2,1-4H3/b14-9+
InChIKeyZCGLQZOKVZMGPE-NTEUORMPSA-N
XLogP2.93
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(1,2-dimethyl-5-nitroindol-3-yl)methylidene]-3-oxobutanoate?
The IUPAC name of ethyl (2E)-2-[(1,2-dimethyl-5-nitroindol-3-yl)methylidene]-3-oxobutanoate (CID 786063) is ethyl (2E)-2-[(1,2-dimethyl-5-nitroindol-3-yl)methylidene]-3-oxobutanoate.
What is the SMILES notation for ethyl (2E)-2-[(1,2-dimethyl-5-nitroindol-3-yl)methylidene]-3-oxobutanoate?
The canonical SMILES for ethyl (2E)-2-[(1,2-dimethyl-5-nitroindol-3-yl)methylidene]-3-oxobutanoate is CCOC(=O)/C(=C/c1c(C)n(C)c2ccc([N+](=O)[O-])cc12)C(C)=O.
What is the InChIKey of ethyl (2E)-2-[(1,2-dimethyl-5-nitroindol-3-yl)methylidene]-3-oxobutanoate?
The InChIKey is ZCGLQZOKVZMGPE-NTEUORMPSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-5-24-17(21)14(11(3)20)9-13-10(2)18(4)16-7-6-12(19(22)23)8-15(13)16/h6-9H,5H2,1-4H3/b14-9+.
What are the key properties of ethyl (2E)-2-[(1,2-dimethyl-5-nitroindol-3-yl)methylidene]-3-oxobutanoate?
ethyl (2E)-2-[(1,2-dimethyl-5-nitroindol-3-yl)methylidene]-3-oxobutanoate has a molecular weight of 330.34 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(1,2-dimethyl-5-nitroindol-3-yl)methylidene]-3-oxobutanoate is sourced from PubChem (CID 786063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).