(3E)-4-chloro-3-[2-(2-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one

C17H12ClNO3 — CID 54584758

IUPAC(3E)-4-chloro-3-[2-(2-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one
SMILESCOc1ccccc1C(=O)/C=C1/C(=O)Nc2cccc(Cl)c21
InChIInChI=1S/C17H12ClNO3/c1-22-15-8-3-2-5-10(15)14(20)9-11-16-12(18)6-4-7-13(16)19-17(11)21/h2-9H,1H3,(H,19,21)/b11-9+
InChIKeyULAXMAMZNHGQMV-PKNBQFBNSA-N
MW313.74 g/mol
LogP3.57
Rot. Bonds3

About (3E)-4-chloro-3-[2-(2-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one

(3E)-4-chloro-3-[2-(2-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one (PubChem CID 54584758) has the molecular formula C17H12ClNO3 and a molecular weight of 313.74 g/mol. Its IUPAC name is (3E)-4-chloro-3-[2-(2-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-4-chloro-3-[2-(2-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one
PubChem CID54584758
Molecular FormulaC17H12ClNO3
Molecular Weight313.74 g/mol
Exact Mass313.05
IUPAC Name(3E)-4-chloro-3-[2-(2-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one
SMILESCOc1ccccc1C(=O)/C=C1/C(=O)Nc2cccc(Cl)c21
InChIInChI=1S/C17H12ClNO3/c1-22-15-8-3-2-5-10(15)14(20)9-11-16-12(18)6-4-7-13(16)19-17(11)21/h2-9H,1H3,(H,19,21)/b11-9+
InChIKeyULAXMAMZNHGQMV-PKNBQFBNSA-N
XLogP3.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chlorophenyl)-4-oxo-4h-chromen-3-carboxamide
CID 132941420
3-(2-Methoxy-benzylidene)-3H-indol-2-ol
CID 672251
2-chloro-N-(4-methoxyphenyl)benzamide
CID 346660
5-chloro-N-[4-(isobutyrylamino)phenyl]-2-methoxybenzamide
CID 888212
N-(4-chlorophenyl)-2,2-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide
CID 2738406
N-(3-chlorophenyl)-4-(4-methoxyphenyl)-4-oxobutanamide
CID 3604523
1-(3-Chlorophenyl)-3-(2-methoxybenzoyl)urea
CID 4035462
N-(4-Chlorophenyl)-4-oxo-4H-chromene-3-carboxamide
CID 14570343
N-(3-chlorophenyl)-6-methyl-4-oxochromene-3-carboxamide
CID 137636137
(3E)-3-[(2,5-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 727459
N-[4-(acetylamino)phenyl]-5-chloro-2-methoxybenzamide
CID 884618
(E)-4-chloro-3-(2-(3-methoxyphenyl)-2-oxoethylidene)indolin-2-one
CID 54586672

Frequently Asked Questions

What is the IUPAC name of (3E)-4-chloro-3-[2-(2-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one?
The IUPAC name of (3E)-4-chloro-3-[2-(2-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one (CID 54584758) is (3E)-4-chloro-3-[2-(2-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-4-chloro-3-[2-(2-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-4-chloro-3-[2-(2-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one is COc1ccccc1C(=O)/C=C1/C(=O)Nc2cccc(Cl)c21.
What is the InChIKey of (3E)-4-chloro-3-[2-(2-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one?
The InChIKey is ULAXMAMZNHGQMV-PKNBQFBNSA-N. The full InChI is InChI=1S/C17H12ClNO3/c1-22-15-8-3-2-5-10(15)14(20)9-11-16-12(18)6-4-7-13(16)19-17(11)21/h2-9H,1H3,(H,19,21)/b11-9+.
What are the key properties of (3E)-4-chloro-3-[2-(2-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one?
(3E)-4-chloro-3-[2-(2-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one has a molecular weight of 313.74 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-chloro-3-[2-(2-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one is sourced from PubChem (CID 54584758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).