(3Z)-1-(2-chloroethyl)-3-[1-(2-chloroethyl)-2-oxoindol-3-ylidene]indol-2-one

C20H16Cl2N2O2 — CID 177483738

IUPAC(3Z)-1-(2-chloroethyl)-3-[1-(2-chloroethyl)-2-oxoindol-3-ylidene]indol-2-one
SMILESO=C1/C(=C2\C(=O)N(CCCl)c3ccccc32)c2ccccc2N1CCCl
InChIInChI=1S/C20H16Cl2N2O2/c21-9-11-23-15-7-3-1-5-13(15)17(19(23)25)18-14-6-2-4-8-16(14)24(12-10-22)20(18)26/h1-8H,9-12H2/b18-17-
InChIKeyHNWAPWMTEYOTKE-ZCXUNETKSA-N
MW387.27 g/mol
LogP3.77
Rot. Bonds4

About (3Z)-1-(2-chloroethyl)-3-[1-(2-chloroethyl)-2-oxoindol-3-ylidene]indol-2-one

(3Z)-1-(2-chloroethyl)-3-[1-(2-chloroethyl)-2-oxoindol-3-ylidene]indol-2-one (PubChem CID 177483738) has the molecular formula C20H16Cl2N2O2 and a molecular weight of 387.27 g/mol. Its IUPAC name is (3Z)-1-(2-chloroethyl)-3-[1-(2-chloroethyl)-2-oxoindol-3-ylidene]indol-2-one.

Molecular Properties

Compound Name(3Z)-1-(2-chloroethyl)-3-[1-(2-chloroethyl)-2-oxoindol-3-ylidene]indol-2-one
PubChem CID177483738
Molecular FormulaC20H16Cl2N2O2
Molecular Weight387.27 g/mol
Exact Mass386.06
IUPAC Name(3Z)-1-(2-chloroethyl)-3-[1-(2-chloroethyl)-2-oxoindol-3-ylidene]indol-2-one
SMILESO=C1/C(=C2\C(=O)N(CCCl)c3ccccc32)c2ccccc2N1CCCl
InChIInChI=1S/C20H16Cl2N2O2/c21-9-11-23-15-7-3-1-5-13(15)17(19(23)25)18-14-6-2-4-8-16(14)24(12-10-22)20(18)26/h1-8H,9-12H2/b18-17-
InChIKeyHNWAPWMTEYOTKE-ZCXUNETKSA-N
XLogP3.77
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.27
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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

(5E)-2-amino-5-[1-(2-chloroethyl)-2-oxoindol-3-ylidene]-1,3-thiazol-4-one
CID 1201006
6-[(3E)-3-[1-(5-cyanopentyl)-2-oxoindol-3-ylidene]-2-oxoindol-1-yl]hexanenitrile
CID 134813042
(3E)-3-(2-oxo-1-prop-2-enylindol-3-ylidene)-1-prop-2-enylindol-2-one
CID 102050008
1-(5-chloropentyl)indole-2,3-dione
CID 43348362
5-chloro-1-(2-chloroethyl)indole-2,3-dione
CID 12634820
1-(2-chloroethyl)-3,4-dihydroquinolin-2-one
CID 12992360
(5Z)-3-benzyl-5-(2-oxo-1-propylindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6299887
3-butyl-5-(1-heptyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4258630
2,2-dimethyl-5-(1-methyl-2-oxoindol-3-ylidene)-1,3-dioxane-4,6-dione
CID 19167926
2-(2,3-dioxoindol-1-yl)acetonitrile
CID 19772327
2-(2-chloroethylamino)-1,3-dimethyl-2-oxo-1,3,2lambda5-benzodiazaphosphinin-4-one
CID 14968047
1-methyl-2H-indol-3-one
CID 10125067

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-(2-chloroethyl)-3-[1-(2-chloroethyl)-2-oxoindol-3-ylidene]indol-2-one?
The IUPAC name of (3Z)-1-(2-chloroethyl)-3-[1-(2-chloroethyl)-2-oxoindol-3-ylidene]indol-2-one (CID 177483738) is (3Z)-1-(2-chloroethyl)-3-[1-(2-chloroethyl)-2-oxoindol-3-ylidene]indol-2-one.
What is the SMILES notation for (3Z)-1-(2-chloroethyl)-3-[1-(2-chloroethyl)-2-oxoindol-3-ylidene]indol-2-one?
The canonical SMILES for (3Z)-1-(2-chloroethyl)-3-[1-(2-chloroethyl)-2-oxoindol-3-ylidene]indol-2-one is O=C1/C(=C2\C(=O)N(CCCl)c3ccccc32)c2ccccc2N1CCCl.
What is the InChIKey of (3Z)-1-(2-chloroethyl)-3-[1-(2-chloroethyl)-2-oxoindol-3-ylidene]indol-2-one?
The InChIKey is HNWAPWMTEYOTKE-ZCXUNETKSA-N. The full InChI is InChI=1S/C20H16Cl2N2O2/c21-9-11-23-15-7-3-1-5-13(15)17(19(23)25)18-14-6-2-4-8-16(14)24(12-10-22)20(18)26/h1-8H,9-12H2/b18-17-.
What are the key properties of (3Z)-1-(2-chloroethyl)-3-[1-(2-chloroethyl)-2-oxoindol-3-ylidene]indol-2-one?
(3Z)-1-(2-chloroethyl)-3-[1-(2-chloroethyl)-2-oxoindol-3-ylidene]indol-2-one has a molecular weight of 387.27 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-(2-chloroethyl)-3-[1-(2-chloroethyl)-2-oxoindol-3-ylidene]indol-2-one is sourced from PubChem (CID 177483738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).