[3-[(Z)-2-chloro-2-isocyanoethenyl]-2-oxo-1H-indol-3-yl] acetate

C13H9ClN2O3 — CID 6439879

IUPAC[3-[(Z)-2-chloro-2-isocyanoethenyl]-2-oxo-1H-indol-3-yl] acetate
SMILES[C-]#[N+]/C(Cl)=C/C1(OC(C)=O)C(=O)Nc2ccccc21
InChIInChI=1S/C13H9ClN2O3/c1-8(17)19-13(7-11(14)15-2)9-5-3-4-6-10(9)16-12(13)18/h3-7H,1H3,(H,16,18)/b11-7+
InChIKeyNFAZQDQNOPUWCO-YRNVUSSQSA-N
MW276.68 g/mol
LogP2.40
Rot. Bonds2

About [3-[(Z)-2-chloro-2-isocyanoethenyl]-2-oxo-1H-indol-3-yl] acetate

[3-[(Z)-2-chloro-2-isocyanoethenyl]-2-oxo-1H-indol-3-yl] acetate (PubChem CID 6439879) has the molecular formula C13H9ClN2O3 and a molecular weight of 276.68 g/mol. Its IUPAC name is [3-[(Z)-2-chloro-2-isocyanoethenyl]-2-oxo-1H-indol-3-yl] acetate.

Molecular Properties

Compound Name[3-[(Z)-2-chloro-2-isocyanoethenyl]-2-oxo-1H-indol-3-yl] acetate
PubChem CID6439879
Molecular FormulaC13H9ClN2O3
Molecular Weight276.68 g/mol
Exact Mass276.03
IUPAC Name[3-[(Z)-2-chloro-2-isocyanoethenyl]-2-oxo-1H-indol-3-yl] acetate
SMILES[C-]#[N+]/C(Cl)=C/C1(OC(C)=O)C(=O)Nc2ccccc21
InChIInChI=1S/C13H9ClN2O3/c1-8(17)19-13(7-11(14)15-2)9-5-3-4-6-10(9)16-12(13)18/h3-7H,1H3,(H,16,18)/b11-7+
InChIKeyNFAZQDQNOPUWCO-YRNVUSSQSA-N
XLogP2.40
TPSA59.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.68
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-Hydroxy-3-methyloxindole
CID 151066
(-)-3-Cyanomethyl-3-hydroxy-1H-indol-2(3H)-one
CID 11658413
4-methylspiro[1,3-dioxane-2,3'-indol]-2'(1'H)-one
CID 2921040
Spiro(1,3-dioxolane-2,3'-(3H)indol)-2'(1'H)-one
CID 281156
3-Allyl-3-hydroxy-1,3-dihydro-indol-2-one
CID 646528
5,5-dimethylspiro[1,3-dioxane-2,3'-indol]-2'(1'H)-one
CID 609514
5'-fluorospiro[1,3-dioxolane-2,3'-indol]-2'(1'H)-one
CID 2856422
1-methyl-2-oxo-3-(2-oxopropyl)-2,3-dihydro-1H-indol-3-yl acetate
CID 3132850
5-Ethyl-5-methylspiro[1,3-dioxane-2,3'-indoline]-8-one
CID 577292
spiro[1,3-dioxane-2,3'-indol]-2'(1'H)-one
CID 653687
3'-methylidenespiro[1H-indole-3,5'-oxolane]-2,2'-dione
CID 102113660
5'-methylspiro[1,3-dioxane-2,3'-indol]-2'(1'H)-one
CID 2987227

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-2-chloro-2-isocyanoethenyl]-2-oxo-1H-indol-3-yl] acetate?
The IUPAC name of [3-[(Z)-2-chloro-2-isocyanoethenyl]-2-oxo-1H-indol-3-yl] acetate (CID 6439879) is [3-[(Z)-2-chloro-2-isocyanoethenyl]-2-oxo-1H-indol-3-yl] acetate.
What is the SMILES notation for [3-[(Z)-2-chloro-2-isocyanoethenyl]-2-oxo-1H-indol-3-yl] acetate?
The canonical SMILES for [3-[(Z)-2-chloro-2-isocyanoethenyl]-2-oxo-1H-indol-3-yl] acetate is [C-]#[N+]/C(Cl)=C/C1(OC(C)=O)C(=O)Nc2ccccc21.
What is the InChIKey of [3-[(Z)-2-chloro-2-isocyanoethenyl]-2-oxo-1H-indol-3-yl] acetate?
The InChIKey is NFAZQDQNOPUWCO-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H9ClN2O3/c1-8(17)19-13(7-11(14)15-2)9-5-3-4-6-10(9)16-12(13)18/h3-7H,1H3,(H,16,18)/b11-7+.
What are the key properties of [3-[(Z)-2-chloro-2-isocyanoethenyl]-2-oxo-1H-indol-3-yl] acetate?
[3-[(Z)-2-chloro-2-isocyanoethenyl]-2-oxo-1H-indol-3-yl] acetate has a molecular weight of 276.68 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-2-chloro-2-isocyanoethenyl]-2-oxo-1H-indol-3-yl] acetate is sourced from PubChem (CID 6439879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).