5-(2-chloroethyl)-3-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylidene]-1H-indol-2-one

C18H15ClN2O5 — CID 57075917

IUPAC5-(2-chloroethyl)-3-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylidene]-1H-indol-2-one
SMILESCOc1c(O)ccc(C=C2C(=O)Nc3ccc(CCCl)cc32)c1[N+](=O)[O-]
InChIInChI=1S/C18H15ClN2O5/c1-26-17-15(22)5-3-11(16(17)21(24)25)9-13-12-8-10(6-7-19)2-4-14(12)20-18(13)23/h2-5,8-9,22H,6-7H2,1H3,(H,20,23)
InChIKeyIBPDENWNDDHLBI-UHFFFAOYSA-N
MW374.78 g/mol
LogP3.58
Rot. Bonds5

About 5-(2-chloroethyl)-3-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylidene]-1H-indol-2-one

5-(2-chloroethyl)-3-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylidene]-1H-indol-2-one (PubChem CID 57075917) has the molecular formula C18H15ClN2O5 and a molecular weight of 374.78 g/mol. Its IUPAC name is 5-(2-chloroethyl)-3-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5-(2-chloroethyl)-3-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylidene]-1H-indol-2-one
PubChem CID57075917
Molecular FormulaC18H15ClN2O5
Molecular Weight374.78 g/mol
Exact Mass374.07
IUPAC Name5-(2-chloroethyl)-3-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylidene]-1H-indol-2-one
SMILESCOc1c(O)ccc(C=C2C(=O)Nc3ccc(CCCl)cc32)c1[N+](=O)[O-]
InChIInChI=1S/C18H15ClN2O5/c1-26-17-15(22)5-3-11(16(17)21(24)25)9-13-12-8-10(6-7-19)2-4-14(12)20-18(13)23/h2-5,8-9,22H,6-7H2,1H3,(H,20,23)
InChIKeyIBPDENWNDDHLBI-UHFFFAOYSA-N
XLogP3.58
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.78
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

5-(2-chloroethyl)-3-[(2,3,4-trihydroxyphenyl)methylidene]-1H-indol-2-one
CID 57220976
5-(2-chloroethyl)-3-[(2-methoxyphenyl)methylidene]-1H-indol-2-one
CID 56997589
5-(2-chloroethyl)-3-[(4-ethylphenyl)methylidene]-1H-indol-2-one
CID 57001674
5-(2-chloroethyl)-3-[(4-chlorophenyl)methylidene]-1H-indol-2-one
CID 57299624
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
3-[(2-hydroxy-5-nitrophenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one
CID 3777776
[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
5-(2-chloroethyl)-3-(thiophen-2-ylmethylidene)-1H-indol-2-one
CID 57112017
4-[[5-(2-chloroethyl)-2-oxo-1H-indol-3-ylidene]methyl]benzonitrile
CID 57143169
5-(2-chloroethyl)-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-1H-indol-2-one
CID 57164294

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-3-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylidene]-1H-indol-2-one?
The IUPAC name of 5-(2-chloroethyl)-3-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylidene]-1H-indol-2-one (CID 57075917) is 5-(2-chloroethyl)-3-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for 5-(2-chloroethyl)-3-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for 5-(2-chloroethyl)-3-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylidene]-1H-indol-2-one is COc1c(O)ccc(C=C2C(=O)Nc3ccc(CCCl)cc32)c1[N+](=O)[O-].
What is the InChIKey of 5-(2-chloroethyl)-3-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylidene]-1H-indol-2-one?
The InChIKey is IBPDENWNDDHLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O5/c1-26-17-15(22)5-3-11(16(17)21(24)25)9-13-12-8-10(6-7-19)2-4-14(12)20-18(13)23/h2-5,8-9,22H,6-7H2,1H3,(H,20,23).
What are the key properties of 5-(2-chloroethyl)-3-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylidene]-1H-indol-2-one?
5-(2-chloroethyl)-3-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylidene]-1H-indol-2-one has a molecular weight of 374.78 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-3-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 57075917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).