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

C19H18N4O2 — CID 53310270

IUPACN-[(3Z)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-2-oxo-1H-indol-5-yl]but-2-ynamide
SMILESCC#CC(=O)Nc1ccc2c(c1)/C(=C/c1nc(CC)[nH]c1C)C(=O)N2
InChIInChI=1S/C19H18N4O2/c1-4-6-18(24)21-12-7-8-15-13(9-12)14(19(25)23-15)10-16-11(3)20-17(5-2)22-16/h7-10H,5H2,1-3H3,(H,20,22)(H,21,24)(H,23,25)/b14-10-
InChIKeyXNSRFCSSCCIJPM-UVTDQMKNSA-N
MW334.38 g/mol
LogP2.74
Rot. Bonds3

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

N-[(3Z)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-2-oxo-1H-indol-5-yl]but-2-ynamide (PubChem CID 53310270) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is N-[(3Z)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-2-oxo-1H-indol-5-yl]but-2-ynamide.

Molecular Properties

Compound NameN-[(3Z)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-2-oxo-1H-indol-5-yl]but-2-ynamide
PubChem CID53310270
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC NameN-[(3Z)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-2-oxo-1H-indol-5-yl]but-2-ynamide
SMILESCC#CC(=O)Nc1ccc2c(c1)/C(=C/c1nc(CC)[nH]c1C)C(=O)N2
InChIInChI=1S/C19H18N4O2/c1-4-6-18(24)21-12-7-8-15-13(9-12)14(19(25)23-15)10-16-11(3)20-17(5-2)22-16/h7-10H,5H2,1-3H3,(H,20,22)(H,21,24)(H,23,25)/b14-10-
InChIKeyXNSRFCSSCCIJPM-UVTDQMKNSA-N
XLogP2.74
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.74
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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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]but-2-ynamide?
The IUPAC name of N-[(3Z)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-2-oxo-1H-indol-5-yl]but-2-ynamide (CID 53310270) is N-[(3Z)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-2-oxo-1H-indol-5-yl]but-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]but-2-ynamide?
The canonical SMILES for N-[(3Z)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-2-oxo-1H-indol-5-yl]but-2-ynamide is CC#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]but-2-ynamide?
The InChIKey is XNSRFCSSCCIJPM-UVTDQMKNSA-N. The full InChI is InChI=1S/C19H18N4O2/c1-4-6-18(24)21-12-7-8-15-13(9-12)14(19(25)23-15)10-16-11(3)20-17(5-2)22-16/h7-10H,5H2,1-3H3,(H,20,22)(H,21,24)(H,23,25)/b14-10-.
What are the key properties of N-[(3Z)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-2-oxo-1H-indol-5-yl]but-2-ynamide?
N-[(3Z)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-2-oxo-1H-indol-5-yl]but-2-ynamide has a molecular weight of 334.38 g/mol, XLogP of 2.74, 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]but-2-ynamide is sourced from PubChem (CID 53310270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).