(3E)-1-acetyl-3-[(4-chlorophenyl)methylidene]indol-2-one

C17H12ClNO2 — CID 135073524

IUPAC(3E)-1-acetyl-3-[(4-chlorophenyl)methylidene]indol-2-one
SMILESCC(=O)N1C(=O)/C(=C/c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C17H12ClNO2/c1-11(20)19-16-5-3-2-4-14(16)15(17(19)21)10-12-6-8-13(18)9-7-12/h2-10H,1H3/b15-10+
InChIKeyAIOFPHTYEHUWCO-XNTDXEJSSA-N
MW297.74 g/mol
LogP3.77
Rot. Bonds1

About (3E)-1-acetyl-3-[(4-chlorophenyl)methylidene]indol-2-one

(3E)-1-acetyl-3-[(4-chlorophenyl)methylidene]indol-2-one (PubChem CID 135073524) has the molecular formula C17H12ClNO2 and a molecular weight of 297.74 g/mol. Its IUPAC name is (3E)-1-acetyl-3-[(4-chlorophenyl)methylidene]indol-2-one.

Molecular Properties

Compound Name(3E)-1-acetyl-3-[(4-chlorophenyl)methylidene]indol-2-one
PubChem CID135073524
Molecular FormulaC17H12ClNO2
Molecular Weight297.74 g/mol
Exact Mass297.06
IUPAC Name(3E)-1-acetyl-3-[(4-chlorophenyl)methylidene]indol-2-one
SMILESCC(=O)N1C(=O)/C(=C/c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C17H12ClNO2/c1-11(20)19-16-5-3-2-4-14(16)15(17(19)21)10-12-6-8-13(18)9-7-12/h2-10H,1H3/b15-10+
InChIKeyAIOFPHTYEHUWCO-XNTDXEJSSA-N
XLogP3.77
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-(1-acetyl-6-chloro-2-oxoindol-3-ylidene)methyl]benzoic acid
CID 175214791
(3E)-1-acetyl-3-[[3-(trifluoromethyl)phenyl]methylidene]indol-2-one
CID 163207071
(3E)-1-acetyl-3-(furan-2-ylmethylidene)indol-2-one
CID 10729540
(3Z)-3-[(4-chlorophenyl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one
CID 42600725
5-[(E)-(1-acetyl-2-oxoindol-3-ylidene)methyl]furan-2-carbaldehyde
CID 87225726
tert-butyl 3-benzylidene-2-oxoindole-1-carboxylate
CID 66771877
ethyl (3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-2-oxoindole-1-carboxylate
CID 122182247
(2E)-2-[(4-chlorophenyl)methylidene]-1-methylindol-3-one
CID 12825920
3-[(4-fluorophenyl)methylidene]-1-methylindol-2-one
CID 964242
1-methyl-3-[(4-phenylphenyl)methylidene]indol-2-one
CID 4209070
(3E)-1-acetyl-3-[chloro(phenyl)methylidene]indol-2-one
CID 15429277
methyl (3Z)-1-acetyl-3-[(4-hydroxyphenyl)methylidene]-2-oxoindole-4-carboxylate
CID 167424643

Frequently Asked Questions

What is the IUPAC name of (3E)-1-acetyl-3-[(4-chlorophenyl)methylidene]indol-2-one?
The IUPAC name of (3E)-1-acetyl-3-[(4-chlorophenyl)methylidene]indol-2-one (CID 135073524) is (3E)-1-acetyl-3-[(4-chlorophenyl)methylidene]indol-2-one.
What is the SMILES notation for (3E)-1-acetyl-3-[(4-chlorophenyl)methylidene]indol-2-one?
The canonical SMILES for (3E)-1-acetyl-3-[(4-chlorophenyl)methylidene]indol-2-one is CC(=O)N1C(=O)/C(=C/c2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of (3E)-1-acetyl-3-[(4-chlorophenyl)methylidene]indol-2-one?
The InChIKey is AIOFPHTYEHUWCO-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H12ClNO2/c1-11(20)19-16-5-3-2-4-14(16)15(17(19)21)10-12-6-8-13(18)9-7-12/h2-10H,1H3/b15-10+.
What are the key properties of (3E)-1-acetyl-3-[(4-chlorophenyl)methylidene]indol-2-one?
(3E)-1-acetyl-3-[(4-chlorophenyl)methylidene]indol-2-one has a molecular weight of 297.74 g/mol, XLogP of 3.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-acetyl-3-[(4-chlorophenyl)methylidene]indol-2-one is sourced from PubChem (CID 135073524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).