(3Z)-5-(2-chloroacetyl)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one

C17H16ClN3O2 — CID 53310128

IUPAC(3Z)-5-(2-chloroacetyl)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one
SMILESCCc1nc(/C=C2\C(=O)Nc3ccc(C(=O)CCl)cc32)c(C)[nH]1
InChIInChI=1S/C17H16ClN3O2/c1-3-16-19-9(2)14(20-16)7-12-11-6-10(15(22)8-18)4-5-13(11)21-17(12)23/h4-7H,3,8H2,1-2H3,(H,19,20)(H,21,23)/b12-7-
InChIKeyYRILYOCSQCFEQY-GHXNOFRVSA-N
MW329.79 g/mol
LogP3.19
Rot. Bonds4

About (3Z)-5-(2-chloroacetyl)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one

(3Z)-5-(2-chloroacetyl)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one (PubChem CID 53310128) has the molecular formula C17H16ClN3O2 and a molecular weight of 329.79 g/mol. Its IUPAC name is (3Z)-5-(2-chloroacetyl)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-(2-chloroacetyl)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one
PubChem CID53310128
Molecular FormulaC17H16ClN3O2
Molecular Weight329.79 g/mol
Exact Mass329.09
IUPAC Name(3Z)-5-(2-chloroacetyl)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one
SMILESCCc1nc(/C=C2\C(=O)Nc3ccc(C(=O)CCl)cc32)c(C)[nH]1
InChIInChI=1S/C17H16ClN3O2/c1-3-16-19-9(2)14(20-16)7-12-11-6-10(15(22)8-18)4-5-13(11)21-17(12)23/h4-7H,3,8H2,1-2H3,(H,19,20)(H,21,23)/b12-7-
InChIKeyYRILYOCSQCFEQY-GHXNOFRVSA-N
XLogP3.19
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3Z)-5-(2-chloroacetyl)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one with MolForge

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Related Compounds

N-[(3Z)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-2-oxo-1H-indol-5-yl]prop-2-ynamide
CID 53262909
(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
3-((2-ethyl-4-methyl-1H-imidazol-5-yl)methylene)indolin-2-one
CID 5714573
(3Z)-5-(2-chloroacetyl)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-1-methylindol-2-one;hydrochloride
CID 53310129
(3Z)-5-acetyl-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one
CID 53310131
N-[(3Z)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-2-oxo-1H-indol-5-yl]but-2-ynamide
CID 53310270
(3Z)-5-butanoyl-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one
CID 177373722
(3Z)-5-butanoyl-3-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one
CID 177373723
(3Z)-5-benzoyl-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one
CID 177373725
(3Z)-5-(4-fluorobenzoyl)-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one
CID 177373727
5-acetyl-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one
CID 177373788

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-(2-chloroacetyl)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-5-(2-chloroacetyl)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one (CID 53310128) is (3Z)-5-(2-chloroacetyl)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-(2-chloroacetyl)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-5-(2-chloroacetyl)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one is CCc1nc(/C=C2\C(=O)Nc3ccc(C(=O)CCl)cc32)c(C)[nH]1.
What is the InChIKey of (3Z)-5-(2-chloroacetyl)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one?
The InChIKey is YRILYOCSQCFEQY-GHXNOFRVSA-N. The full InChI is InChI=1S/C17H16ClN3O2/c1-3-16-19-9(2)14(20-16)7-12-11-6-10(15(22)8-18)4-5-13(11)21-17(12)23/h4-7H,3,8H2,1-2H3,(H,19,20)(H,21,23)/b12-7-.
What are the key properties of (3Z)-5-(2-chloroacetyl)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one?
(3Z)-5-(2-chloroacetyl)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one has a molecular weight of 329.79 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-(2-chloroacetyl)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 53310128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).