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

C14H11N3O2 — CID 177373788

IUPAC5-acetyl-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one
SMILESCC(=O)c1ccc2c(c1)C(=Cc1cnc[nH]1)C(=O)N2
InChIInChI=1S/C14H11N3O2/c1-8(18)9-2-3-13-11(4-9)12(14(19)17-13)5-10-6-15-7-16-10/h2-7H,1H3,(H,15,16)(H,17,19)
InChIKeyHOLBLAPVADCGGS-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.11
Rot. Bonds2

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

5-acetyl-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one (PubChem CID 177373788) has the molecular formula C14H11N3O2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 5-acetyl-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one.

Molecular Properties

Compound Name5-acetyl-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one
PubChem CID177373788
Molecular FormulaC14H11N3O2
Molecular Weight253.26 g/mol
Exact Mass253.09
IUPAC Name5-acetyl-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one
SMILESCC(=O)c1ccc2c(c1)C(=Cc1cnc[nH]1)C(=O)N2
InChIInChI=1S/C14H11N3O2/c1-8(18)9-2-3-13-11(4-9)12(14(19)17-13)5-10-6-15-7-16-10/h2-7H,1H3,(H,15,16)(H,17,19)
InChIKeyHOLBLAPVADCGGS-UHFFFAOYSA-N
XLogP2.11
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.11
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

Ramosetron
CID 108000
Ramosetron Hydrochloride
CID 107999
3-(1H-imidazol-5-ylmethylene)-1,3-dihydro-2H-indol-2-one
CID 5714572
3-(5-Methyl-1H-imidazol-4-yl)-1-(1-methyl-1H-indol-3-yl)-1-propanone
CID 5311136
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
5-{[(3Z)-5-(carbamoylamino)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-N-[2-(1H-imidazol-5-yl)ethyl]-1H-pyrrole-3-carboxamide
CID 11165629
(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-2,3-dihydro-1H-indole-5-carboxamide
CID 23647618
(1-methyl-1H-indol-3-yl)(4,5,6,7-tetrahydro-1H-benzo[d]imidazol-6-yl)methanone
CID 4442
3-[(Z)-(2-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one
CID 5714575
(3E)-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one
CID 6419833
(3Z)-5-(2-chloroacetyl)-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one
CID 53310126

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one?
The IUPAC name of 5-acetyl-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one (CID 177373788) is 5-acetyl-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one.
What is the SMILES notation for 5-acetyl-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one?
The canonical SMILES for 5-acetyl-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one is CC(=O)c1ccc2c(c1)C(=Cc1cnc[nH]1)C(=O)N2.
What is the InChIKey of 5-acetyl-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one?
The InChIKey is HOLBLAPVADCGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2/c1-8(18)9-2-3-13-11(4-9)12(14(19)17-13)5-10-6-15-7-16-10/h2-7H,1H3,(H,15,16)(H,17,19).
What are the key properties of 5-acetyl-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one?
5-acetyl-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one has a molecular weight of 253.26 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one is sourced from PubChem (CID 177373788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).