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

C17H12ClNO3 — CID 54586672

IUPAC(3E)-4-chloro-3-[2-(3-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one
SMILESCOc1cccc(C(=O)/C=C2/C(=O)Nc3cccc(Cl)c32)c1
InChIInChI=1S/C17H12ClNO3/c1-22-11-5-2-4-10(8-11)15(20)9-12-16-13(18)6-3-7-14(16)19-17(12)21/h2-9H,1H3,(H,19,21)/b12-9+
InChIKeyVEVPBKPVLGMEIF-FMIVXFBMSA-N
MW313.74 g/mol
LogP3.57
Rot. Bonds3

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

(3E)-4-chloro-3-[2-(3-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one (PubChem CID 54586672) has the molecular formula C17H12ClNO3 and a molecular weight of 313.74 g/mol. Its IUPAC name is (3E)-4-chloro-3-[2-(3-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-4-chloro-3-[2-(3-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one
PubChem CID54586672
Molecular FormulaC17H12ClNO3
Molecular Weight313.74 g/mol
Exact Mass313.05
IUPAC Name(3E)-4-chloro-3-[2-(3-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one
SMILESCOc1cccc(C(=O)/C=C2/C(=O)Nc3cccc(Cl)c32)c1
InChIInChI=1S/C17H12ClNO3/c1-22-11-5-2-4-10(8-11)15(20)9-12-16-13(18)6-3-7-14(16)19-17(12)21/h2-9H,1H3,(H,19,21)/b12-9+
InChIKeyVEVPBKPVLGMEIF-FMIVXFBMSA-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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Frequently Asked Questions

What is the IUPAC name of (3E)-4-chloro-3-[2-(3-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one?
The IUPAC name of (3E)-4-chloro-3-[2-(3-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one (CID 54586672) is (3E)-4-chloro-3-[2-(3-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-4-chloro-3-[2-(3-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-4-chloro-3-[2-(3-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one is COc1cccc(C(=O)/C=C2/C(=O)Nc3cccc(Cl)c32)c1.
What is the InChIKey of (3E)-4-chloro-3-[2-(3-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one?
The InChIKey is VEVPBKPVLGMEIF-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H12ClNO3/c1-22-11-5-2-4-10(8-11)15(20)9-12-16-13(18)6-3-7-14(16)19-17(12)21/h2-9H,1H3,(H,19,21)/b12-9+.
What are the key properties of (3E)-4-chloro-3-[2-(3-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one?
(3E)-4-chloro-3-[2-(3-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-(3-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one is sourced from PubChem (CID 54586672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).