5-(2-chloroethyl)-3-[(2-methoxyphenyl)methylidene]-1H-indol-2-one

C18H16ClNO2 — CID 56997589

IUPAC5-(2-chloroethyl)-3-[(2-methoxyphenyl)methylidene]-1H-indol-2-one
SMILESCOc1ccccc1C=C1C(=O)Nc2ccc(CCCl)cc21
InChIInChI=1S/C18H16ClNO2/c1-22-17-5-3-2-4-13(17)11-15-14-10-12(8-9-19)6-7-16(14)20-18(15)21/h2-7,10-11H,8-9H2,1H3,(H,20,21)
InChIKeyWWILRHGORBMTCR-UHFFFAOYSA-N
MW313.78 g/mol
LogP3.97
Rot. Bonds4

About 5-(2-chloroethyl)-3-[(2-methoxyphenyl)methylidene]-1H-indol-2-one

5-(2-chloroethyl)-3-[(2-methoxyphenyl)methylidene]-1H-indol-2-one (PubChem CID 56997589) has the molecular formula C18H16ClNO2 and a molecular weight of 313.78 g/mol. Its IUPAC name is 5-(2-chloroethyl)-3-[(2-methoxyphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5-(2-chloroethyl)-3-[(2-methoxyphenyl)methylidene]-1H-indol-2-one
PubChem CID56997589
Molecular FormulaC18H16ClNO2
Molecular Weight313.78 g/mol
Exact Mass313.09
IUPAC Name5-(2-chloroethyl)-3-[(2-methoxyphenyl)methylidene]-1H-indol-2-one
SMILESCOc1ccccc1C=C1C(=O)Nc2ccc(CCCl)cc21
InChIInChI=1S/C18H16ClNO2/c1-22-17-5-3-2-4-13(17)11-15-14-10-12(8-9-19)6-7-16(14)20-18(15)21/h2-7,10-11H,8-9H2,1H3,(H,20,21)
InChIKeyWWILRHGORBMTCR-UHFFFAOYSA-N
XLogP3.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-3-[(2-methoxyphenyl)methylidene]-1H-indol-2-one
CID 5147801
5-(2-chloroethyl)-3-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylidene]-1H-indol-2-one
CID 57075917
5-(2-chloroethyl)-3-[(4-ethylphenyl)methylidene]-1H-indol-2-one
CID 57001674
5-(2-chloroethyl)-3-[(2,3,4-trihydroxyphenyl)methylidene]-1H-indol-2-one
CID 57220976
5-(2-chloroethyl)-3-[(4-chlorophenyl)methylidene]-1H-indol-2-one
CID 57299624
5-(2-chloroethyl)-3-(thiophen-2-ylmethylidene)-1H-indol-2-one
CID 57112017
5-(2-chloroethyl)-3-[(3,5-difluorophenyl)methylidene]-1H-indol-2-one
CID 57048256
5-(2-chloroethyl)-3-[(5-methylfuran-2-yl)methylidene]-1H-indol-2-one
CID 56984456
5-chloro-3-[(2-ethoxyphenyl)methylidene]-1H-indol-2-one
CID 3967749
(3E)-5-fluoro-3-[(5-fluoro-2-methoxyphenyl)methylidene]-1H-indol-2-one
CID 112979100
[2-acetyloxy-4-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]phenyl] acetate
CID 57037728
5-(2-chloroethyl)-3-[(5-chlorothiophen-2-yl)methylidene]-1H-indol-2-one
CID 57189107

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-3-[(2-methoxyphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of 5-(2-chloroethyl)-3-[(2-methoxyphenyl)methylidene]-1H-indol-2-one (CID 56997589) is 5-(2-chloroethyl)-3-[(2-methoxyphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for 5-(2-chloroethyl)-3-[(2-methoxyphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for 5-(2-chloroethyl)-3-[(2-methoxyphenyl)methylidene]-1H-indol-2-one is COc1ccccc1C=C1C(=O)Nc2ccc(CCCl)cc21.
What is the InChIKey of 5-(2-chloroethyl)-3-[(2-methoxyphenyl)methylidene]-1H-indol-2-one?
The InChIKey is WWILRHGORBMTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO2/c1-22-17-5-3-2-4-13(17)11-15-14-10-12(8-9-19)6-7-16(14)20-18(15)21/h2-7,10-11H,8-9H2,1H3,(H,20,21).
What are the key properties of 5-(2-chloroethyl)-3-[(2-methoxyphenyl)methylidene]-1H-indol-2-one?
5-(2-chloroethyl)-3-[(2-methoxyphenyl)methylidene]-1H-indol-2-one has a molecular weight of 313.78 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-3-[(2-methoxyphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 56997589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).