(3E)-1-acetyl-3-[chloro(phenyl)methylidene]indol-2-one

C17H12ClNO2 — CID 15429277

IUPAC(3E)-1-acetyl-3-[chloro(phenyl)methylidene]indol-2-one
SMILESCC(=O)N1C(=O)/C(=C(/Cl)c2ccccc2)c2ccccc21
InChIInChI=1S/C17H12ClNO2/c1-11(20)19-14-10-6-5-9-13(14)15(17(19)21)16(18)12-7-3-2-4-8-12/h2-10H,1H3/b16-15+
InChIKeyOEUVIWACIDHWEK-FOCLMDBBSA-N
MW297.74 g/mol
LogP3.69
Rot. Bonds1

About (3E)-1-acetyl-3-[chloro(phenyl)methylidene]indol-2-one

(3E)-1-acetyl-3-[chloro(phenyl)methylidene]indol-2-one (PubChem CID 15429277) has the molecular formula C17H12ClNO2 and a molecular weight of 297.74 g/mol. Its IUPAC name is (3E)-1-acetyl-3-[chloro(phenyl)methylidene]indol-2-one.

Molecular Properties

Compound Name(3E)-1-acetyl-3-[chloro(phenyl)methylidene]indol-2-one
PubChem CID15429277
Molecular FormulaC17H12ClNO2
Molecular Weight297.74 g/mol
Exact Mass297.06
IUPAC Name(3E)-1-acetyl-3-[chloro(phenyl)methylidene]indol-2-one
SMILESCC(=O)N1C(=O)/C(=C(/Cl)c2ccccc2)c2ccccc21
InChIInChI=1S/C17H12ClNO2/c1-11(20)19-14-10-6-5-9-13(14)15(17(19)21)16(18)12-7-3-2-4-8-12/h2-10H,1H3/b16-15+
InChIKeyOEUVIWACIDHWEK-FOCLMDBBSA-N
XLogP3.69
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 ≤ 53.69
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

(3Z)-1-acetyl-3-(benzhydrylidenehydrazinylidene)indol-2-one
CID 6904064
2-[4-[(E)-(1-acetyl-6-chloro-2-oxoindol-3-ylidene)-chloromethyl]phenyl]acetonitrile
CID 142776835
(3E)-1-acetyl-3-[(4-chlorophenyl)methylidene]indol-2-one
CID 135073524
2-[(3E)-2-oxo-3-(1-phenylethylidene)indol-1-yl]acetic acid
CID 58201658
tert-butyl (NZ)-N-(1-acetyl-2-oxoindol-3-ylidene)carbamate
CID 138974953
methyl 1-acetyl-3-[acetyloxy(phenyl)methylidene]-2-oxoindole-6-carboxylate
CID 122673262
5-methyl-6-oxobenzo[b][1,4]benzodiazepine-11-carbonyl chloride
CID 139449063
(3E)-1-acetyl-3-[(3-benzylimidazol-4-yl)-chloromethylidene]-6-chloroindol-2-one
CID 68845555
1-acetyl-6-chloro-3-[chloro-[4-(imidazol-1-ylmethyl)phenyl]methylidene]indol-2-one
CID 69061888
1-acetyl-3,4,5,6-tetrahydro-1-benzazonine-2,7-dione
CID 15650143
1-benzyl-3-propan-2-ylideneindol-2-one
CID 86011493
(3E)-1-acetyl-3-(furan-2-ylmethylidene)indol-2-one
CID 10729540

Frequently Asked Questions

What is the IUPAC name of (3E)-1-acetyl-3-[chloro(phenyl)methylidene]indol-2-one?
The IUPAC name of (3E)-1-acetyl-3-[chloro(phenyl)methylidene]indol-2-one (CID 15429277) is (3E)-1-acetyl-3-[chloro(phenyl)methylidene]indol-2-one.
What is the SMILES notation for (3E)-1-acetyl-3-[chloro(phenyl)methylidene]indol-2-one?
The canonical SMILES for (3E)-1-acetyl-3-[chloro(phenyl)methylidene]indol-2-one is CC(=O)N1C(=O)/C(=C(/Cl)c2ccccc2)c2ccccc21.
What is the InChIKey of (3E)-1-acetyl-3-[chloro(phenyl)methylidene]indol-2-one?
The InChIKey is OEUVIWACIDHWEK-FOCLMDBBSA-N. The full InChI is InChI=1S/C17H12ClNO2/c1-11(20)19-14-10-6-5-9-13(14)15(17(19)21)16(18)12-7-3-2-4-8-12/h2-10H,1H3/b16-15+.
What are the key properties of (3E)-1-acetyl-3-[chloro(phenyl)methylidene]indol-2-one?
(3E)-1-acetyl-3-[chloro(phenyl)methylidene]indol-2-one has a molecular weight of 297.74 g/mol, XLogP of 3.69, 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-[chloro(phenyl)methylidene]indol-2-one is sourced from PubChem (CID 15429277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).