N-[(3Z)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-2-oxo-1H-indol-5-yl]prop-2-ynamide

C18H16N4O2 — CID 53262909

IUPACN-[(3Z)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-2-oxo-1H-indol-5-yl]prop-2-ynamide
SMILESC#CC(=O)Nc1ccc2c(c1)/C(=C/c1nc(CC)[nH]c1C)C(=O)N2
InChIInChI=1S/C18H16N4O2/c1-4-16-19-10(3)15(21-16)9-13-12-8-11(20-17(23)5-2)6-7-14(12)22-18(13)24/h2,6-9H,4H2,1,3H3,(H,19,21)(H,20,23)(H,22,24)/b13-9-
InChIKeyORKOHXAJFGRZCL-LCYFTJDESA-N
MW320.35 g/mol
LogP2.34
Rot. Bonds3

About N-[(3Z)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-2-oxo-1H-indol-5-yl]prop-2-ynamide

N-[(3Z)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-2-oxo-1H-indol-5-yl]prop-2-ynamide (PubChem CID 53262909) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is N-[(3Z)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-2-oxo-1H-indol-5-yl]prop-2-ynamide.

Molecular Properties

Compound NameN-[(3Z)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-2-oxo-1H-indol-5-yl]prop-2-ynamide
PubChem CID53262909
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC NameN-[(3Z)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-2-oxo-1H-indol-5-yl]prop-2-ynamide
SMILESC#CC(=O)Nc1ccc2c(c1)/C(=C/c1nc(CC)[nH]c1C)C(=O)N2
InChIInChI=1S/C18H16N4O2/c1-4-16-19-10(3)15(21-16)9-13-12-8-11(20-17(23)5-2)6-7-14(12)22-18(13)24/h2,6-9H,4H2,1,3H3,(H,19,21)(H,20,23)(H,22,24)/b13-9-
InChIKeyORKOHXAJFGRZCL-LCYFTJDESA-N
XLogP2.34
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Xl-999
CID 10433653
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
2-[(2R)-2-methyl-5-oxopyrrolidin-2-yl]-1H-1,3-benzodiazole-4-carboxamide
CID 11959733
3-[(Z)-(2-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one
CID 5714575
2-(1-acetyl-2,2,5,5-tetramethylpyrrol-3-yl)-1H-benzimidazole-4-carboxamide
CID 11450219
(3E)-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one
CID 6419833
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
2-(2,2,5,5-Tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)-1H-benzimidazol-4-carboxylic Acid Amide
CID 11437586
5-[(1-ethylpiperidin-4-yl)amino]-3-[1H-imidazol-2-yl(phenyl)methylidene]-1H-indol-2-one
CID 67161103
5-[(1-ethylpiperidin-4-yl)amino]-3-[(2-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methylidene]-1H-indol-2-one
CID 67161862

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-2-oxo-1H-indol-5-yl]prop-2-ynamide?
The IUPAC name of N-[(3Z)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-2-oxo-1H-indol-5-yl]prop-2-ynamide (CID 53262909) is N-[(3Z)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-2-oxo-1H-indol-5-yl]prop-2-ynamide.
What is the SMILES notation for N-[(3Z)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-2-oxo-1H-indol-5-yl]prop-2-ynamide?
The canonical SMILES for N-[(3Z)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-2-oxo-1H-indol-5-yl]prop-2-ynamide is C#CC(=O)Nc1ccc2c(c1)/C(=C/c1nc(CC)[nH]c1C)C(=O)N2.
What is the InChIKey of N-[(3Z)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-2-oxo-1H-indol-5-yl]prop-2-ynamide?
The InChIKey is ORKOHXAJFGRZCL-LCYFTJDESA-N. The full InChI is InChI=1S/C18H16N4O2/c1-4-16-19-10(3)15(21-16)9-13-12-8-11(20-17(23)5-2)6-7-14(12)22-18(13)24/h2,6-9H,4H2,1,3H3,(H,19,21)(H,20,23)(H,22,24)/b13-9-.
What are the key properties of N-[(3Z)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-2-oxo-1H-indol-5-yl]prop-2-ynamide?
N-[(3Z)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-2-oxo-1H-indol-5-yl]prop-2-ynamide has a molecular weight of 320.35 g/mol, XLogP of 2.34, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-2-oxo-1H-indol-5-yl]prop-2-ynamide is sourced from PubChem (CID 53262909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).