(3Z)-3-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one

C20H19Cl2NO2 — CID 126121163

IUPAC(3Z)-3-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one
SMILESCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)N(CC(C)C)c2ccccc21
InChIInChI=1S/C20H19Cl2NO2/c1-12(2)11-23-18-7-5-4-6-15(18)16(20(23)24)9-13-8-14(21)10-17(22)19(13)25-3/h4-10,12H,11H2,1-3H3/b16-9-
InChIKeyJOMMPYCFQGULLR-SXGWCWSVSA-N
MW376.28 g/mol
LogP5.55
Rot. Bonds4

About (3Z)-3-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one

(3Z)-3-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one (PubChem CID 126121163) has the molecular formula C20H19Cl2NO2 and a molecular weight of 376.28 g/mol. Its IUPAC name is (3Z)-3-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one
PubChem CID126121163
Molecular FormulaC20H19Cl2NO2
Molecular Weight376.28 g/mol
Exact Mass375.08
IUPAC Name(3Z)-3-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one
SMILESCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)N(CC(C)C)c2ccccc21
InChIInChI=1S/C20H19Cl2NO2/c1-12(2)11-23-18-7-5-4-6-15(18)16(20(23)24)9-13-8-14(21)10-17(22)19(13)25-3/h4-10,12H,11H2,1-3H3/b16-9-
InChIKeyJOMMPYCFQGULLR-SXGWCWSVSA-N
XLogP5.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.28
LogP ≤ 55.55
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)-3-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one
CID 126118417
(3Z)-3-[(2,4-dimethoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one
CID 126141856
(3Z)-3-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methylpropyl)indol-2-one
CID 126116199
(3Z)-3-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one
CID 126126060
(3Z)-3-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one
CID 126122608
(3Z)-3-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one
CID 126117128
(3Z)-3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one
CID 126126405
(3Z)-3-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1-ethylindol-2-one
CID 126117481
(3E)-3-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-ethylindol-2-one
CID 126204603
(3Z)-3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1-(2-methylpropyl)indol-2-one
CID 126127322
(3Z)-3-(furan-2-ylmethylidene)-1-(2-methylpropyl)indol-2-one
CID 126120532
(3Z)-3-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1-(2-methylpropyl)indol-2-one
CID 126126238

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one?
The IUPAC name of (3Z)-3-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one (CID 126121163) is (3Z)-3-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one.
What is the SMILES notation for (3Z)-3-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one?
The canonical SMILES for (3Z)-3-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one is COc1c(Cl)cc(Cl)cc1/C=C1\C(=O)N(CC(C)C)c2ccccc21.
What is the InChIKey of (3Z)-3-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one?
The InChIKey is JOMMPYCFQGULLR-SXGWCWSVSA-N. The full InChI is InChI=1S/C20H19Cl2NO2/c1-12(2)11-23-18-7-5-4-6-15(18)16(20(23)24)9-13-8-14(21)10-17(22)19(13)25-3/h4-10,12H,11H2,1-3H3/b16-9-.
What are the key properties of (3Z)-3-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one?
(3Z)-3-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one has a molecular weight of 376.28 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one is sourced from PubChem (CID 126121163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).