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

C14H10ClN3O2 — CID 53310126

IUPAC(3Z)-5-(2-chloroacetyl)-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one
SMILESO=C1Nc2ccc(C(=O)CCl)cc2/C1=C/c1cnc[nH]1
InChIInChI=1S/C14H10ClN3O2/c15-5-13(19)8-1-2-12-10(3-8)11(14(20)18-12)4-9-6-16-7-17-9/h1-4,6-7H,5H2,(H,16,17)(H,18,20)/b11-4-
InChIKeyQNMQWPKCKDFOCO-WCIBSUBMSA-N
MW287.71 g/mol
LogP2.32
Rot. Bonds3

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

(3Z)-5-(2-chloroacetyl)-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one (PubChem CID 53310126) has the molecular formula C14H10ClN3O2 and a molecular weight of 287.71 g/mol. Its IUPAC name is (3Z)-5-(2-chloroacetyl)-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-(2-chloroacetyl)-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one
PubChem CID53310126
Molecular FormulaC14H10ClN3O2
Molecular Weight287.71 g/mol
Exact Mass287.05
IUPAC Name(3Z)-5-(2-chloroacetyl)-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one
SMILESO=C1Nc2ccc(C(=O)CCl)cc2/C1=C/c1cnc[nH]1
InChIInChI=1S/C14H10ClN3O2/c15-5-13(19)8-1-2-12-10(3-8)11(14(20)18-12)4-9-6-16-7-17-9/h1-4,6-7H,5H2,(H,16,17)(H,18,20)/b11-4-
InChIKeyQNMQWPKCKDFOCO-WCIBSUBMSA-N
XLogP2.32
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.71
LogP ≤ 52.32
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'}

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Related Compounds

(3Z)-5-hydroxy-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one
CID 11195503
(3Z)-5-(2-chloroacetyl)-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 87889831
(3Z)-5-(2-chloroacetyl)-3-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1H-indol-2-one
CID 87889964
(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]methanesulfonamide
CID 121276974
(3Z)-3-(1H-imidazol-5-ylmethylidene)-N,N-dimethyl-2-oxo-1H-indole-5-sulfonamide
CID 177373730
4-ethoxy-N-[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]thiophene-2-carboxamide
CID 177373769
5-[6-(cyclopentylamino)pyrazin-2-yl]-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one
CID 171662566
(4E)-4-(1H-imidazol-5-ylmethylidene)-6H-thieno[2,3-b]pyrrol-5-one
CID 18626994
5-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one
CID 175592086
3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-[2-(diethylamino)acetyl]-1H-indol-2-one
CID 54009216
3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-(pyridine-4-carbonyl)-1H-indol-2-one
CID 54199648

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-(2-chloroacetyl)-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one?
The IUPAC name of (3Z)-5-(2-chloroacetyl)-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one (CID 53310126) is (3Z)-5-(2-chloroacetyl)-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-(2-chloroacetyl)-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one?
The canonical SMILES for (3Z)-5-(2-chloroacetyl)-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one is O=C1Nc2ccc(C(=O)CCl)cc2/C1=C/c1cnc[nH]1.
What is the InChIKey of (3Z)-5-(2-chloroacetyl)-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one?
The InChIKey is QNMQWPKCKDFOCO-WCIBSUBMSA-N. The full InChI is InChI=1S/C14H10ClN3O2/c15-5-13(19)8-1-2-12-10(3-8)11(14(20)18-12)4-9-6-16-7-17-9/h1-4,6-7H,5H2,(H,16,17)(H,18,20)/b11-4-.
What are the key properties of (3Z)-5-(2-chloroacetyl)-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one?
(3Z)-5-(2-chloroacetyl)-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one has a molecular weight of 287.71 g/mol, XLogP of 2.32, 3 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-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one is sourced from PubChem (CID 53310126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).