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

C18H19Cl2N3O2 — CID 53310129

IUPAC(3Z)-5-(2-chloroacetyl)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-1-methylindol-2-one;hydrochloride
SMILESCCc1nc(/C=C2\C(=O)N(C)c3ccc(C(=O)CCl)cc32)c(C)[nH]1.Cl
InChIInChI=1S/C18H18ClN3O2.ClH/c1-4-17-20-10(2)14(21-17)8-13-12-7-11(16(23)9-19)5-6-15(12)22(3)18(13)24;/h5-8H,4,9H2,1-3H3,(H,20,21);1H/b13-8-;
InChIKeyPWNZGIMLTAADEG-MGAWDJABSA-N
MW380.28 g/mol
LogP3.64
Rot. Bonds4

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

(3Z)-5-(2-chloroacetyl)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-1-methylindol-2-one;hydrochloride (PubChem CID 53310129) has the molecular formula C18H19Cl2N3O2 and a molecular weight of 380.28 g/mol. Its IUPAC name is (3Z)-5-(2-chloroacetyl)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-1-methylindol-2-one;hydrochloride.

Molecular Properties

Compound Name(3Z)-5-(2-chloroacetyl)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-1-methylindol-2-one;hydrochloride
PubChem CID53310129
Molecular FormulaC18H19Cl2N3O2
Molecular Weight380.28 g/mol
Exact Mass379.09
IUPAC Name(3Z)-5-(2-chloroacetyl)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-1-methylindol-2-one;hydrochloride
SMILESCCc1nc(/C=C2\C(=O)N(C)c3ccc(C(=O)CCl)cc32)c(C)[nH]1.Cl
InChIInChI=1S/C18H18ClN3O2.ClH/c1-4-17-20-10(2)14(21-17)8-13-12-7-11(16(23)9-19)5-6-15(12)22(3)18(13)24;/h5-8H,4,9H2,1-3H3,(H,20,21);1H/b13-8-;
InChIKeyPWNZGIMLTAADEG-MGAWDJABSA-N
XLogP3.64
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(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
(3Z)-5-(2-chloroacetyl)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one
CID 53310128
3-((2-ethyl-4-methyl-1H-imidazol-5-yl)methylene)indolin-2-one
CID 5714573
(3Z)-5-acetyl-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one
CID 53310131
N-[(1S)-4-[(1-amino-2-chloroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-2-ethyl-3-oxo-1H-isoindole-4-carboxamide
CID 134580867
N-[(3Z)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-1-methyl-2-oxoindol-5-yl]prop-2-ynamide
CID 53310269
(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
5-acetyl-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one
CID 177373788
5-acetyl-3-(1H-imidazol-2-ylmethylidene)-1H-indol-2-one
CID 177373791

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-(2-chloroacetyl)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-1-methylindol-2-one;hydrochloride?
The IUPAC name of (3Z)-5-(2-chloroacetyl)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-1-methylindol-2-one;hydrochloride (CID 53310129) is (3Z)-5-(2-chloroacetyl)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-1-methylindol-2-one;hydrochloride.
What is the SMILES notation for (3Z)-5-(2-chloroacetyl)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-1-methylindol-2-one;hydrochloride?
The canonical SMILES for (3Z)-5-(2-chloroacetyl)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-1-methylindol-2-one;hydrochloride is CCc1nc(/C=C2\C(=O)N(C)c3ccc(C(=O)CCl)cc32)c(C)[nH]1.Cl.
What is the InChIKey of (3Z)-5-(2-chloroacetyl)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-1-methylindol-2-one;hydrochloride?
The InChIKey is PWNZGIMLTAADEG-MGAWDJABSA-N. The full InChI is InChI=1S/C18H18ClN3O2.ClH/c1-4-17-20-10(2)14(21-17)8-13-12-7-11(16(23)9-19)5-6-15(12)22(3)18(13)24;/h5-8H,4,9H2,1-3H3,(H,20,21);1H/b13-8-;.
What are the key properties of (3Z)-5-(2-chloroacetyl)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-1-methylindol-2-one;hydrochloride?
(3Z)-5-(2-chloroacetyl)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-1-methylindol-2-one;hydrochloride has a molecular weight of 380.28 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 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]-1-methylindol-2-one;hydrochloride is sourced from PubChem (CID 53310129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).