(3Z)-5-butanoyl-3-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one

C16H15N3O2 — CID 177373723

IUPAC(3Z)-5-butanoyl-3-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one
SMILESCCCC(=O)c1ccc2c(c1)/C(=C/c1ncc[nH]1)C(=O)N2
InChIInChI=1S/C16H15N3O2/c1-2-3-14(20)10-4-5-13-11(8-10)12(16(21)19-13)9-15-17-6-7-18-15/h4-9H,2-3H2,1H3,(H,17,18)(H,19,21)/b12-9-
InChIKeySZTKVPOPAPWGEK-XFXZXTDPSA-N
MW281.31 g/mol
LogP2.89
Rot. Bonds4

About (3Z)-5-butanoyl-3-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one

(3Z)-5-butanoyl-3-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one (PubChem CID 177373723) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is (3Z)-5-butanoyl-3-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-butanoyl-3-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one
PubChem CID177373723
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name(3Z)-5-butanoyl-3-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one
SMILESCCCC(=O)c1ccc2c(c1)/C(=C/c1ncc[nH]1)C(=O)N2
InChIInChI=1S/C16H15N3O2/c1-2-3-14(20)10-4-5-13-11(8-10)12(16(21)19-13)9-15-17-6-7-18-15/h4-9H,2-3H2,1H3,(H,17,18)(H,19,21)/b12-9-
InChIKeySZTKVPOPAPWGEK-XFXZXTDPSA-N
XLogP2.89
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(1H-imidazol-5-ylmethylene)-1,3-dihydro-2H-indol-2-one
CID 5714572
3-[(Z)-(2-ethyl-1H-imidazol-5-yl)methylidene]-1H-indol-2-one
CID 5714570
(3Z)-3-[(2-phenyl-1H-imidazol-5-yl)methylidene]-1H-indol-2-one
CID 5714571
CK 2130
CID 127770
3-[(Z)-(2-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one
CID 5714575
3-acetyl-5-ethyl-4-[4-(2-methylimidazol-1-yl)benzoyl]-1H-imidazol-2-one
CID 15169589
(3E)-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one
CID 6419833
(3Z)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-[1H-imidazol-2-yl(phenyl)methylidene]-2-oxo-1H-indole-5-carboxamide
CID 138753112
(3Z)-5-(2-chloroacetyl)-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one
CID 53310126
(3Z)-5-(2-chloroacetyl)-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one
CID 53310127
N-[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]prop-2-ynamide
CID 53310267
N-[(3Z)-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-2-oxo-1H-indol-5-yl]prop-2-ynamide
CID 53310268

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-butanoyl-3-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one?
The IUPAC name of (3Z)-5-butanoyl-3-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one (CID 177373723) is (3Z)-5-butanoyl-3-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-butanoyl-3-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one?
The canonical SMILES for (3Z)-5-butanoyl-3-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one is CCCC(=O)c1ccc2c(c1)/C(=C/c1ncc[nH]1)C(=O)N2.
What is the InChIKey of (3Z)-5-butanoyl-3-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one?
The InChIKey is SZTKVPOPAPWGEK-XFXZXTDPSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-2-3-14(20)10-4-5-13-11(8-10)12(16(21)19-13)9-15-17-6-7-18-15/h4-9H,2-3H2,1H3,(H,17,18)(H,19,21)/b12-9-.
What are the key properties of (3Z)-5-butanoyl-3-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one?
(3Z)-5-butanoyl-3-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one has a molecular weight of 281.31 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-butanoyl-3-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one is sourced from PubChem (CID 177373723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).