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

C13H9ClN2O3 — CID 73097452

IUPAC[3-(2-chloro-2-cyanoethenyl)-2-oxo-1H-indol-3-yl] acetate
SMILESCC(=O)OC1(C=C(Cl)C#N)C(=O)Nc2ccccc21
InChIInChI=1S/C13H9ClN2O3/c1-8(17)19-13(6-9(14)7-15)10-4-2-3-5-11(10)16-12(13)18/h2-6H,1H3,(H,16,18)
InChIKeyMXCOKUNUSWBBJX-UHFFFAOYSA-N
MW276.68 g/mol
LogP2.04
Rot. Bonds2

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

[3-(2-chloro-2-cyanoethenyl)-2-oxo-1H-indol-3-yl] acetate (PubChem CID 73097452) has the molecular formula C13H9ClN2O3 and a molecular weight of 276.68 g/mol. Its IUPAC name is [3-(2-chloro-2-cyanoethenyl)-2-oxo-1H-indol-3-yl] acetate.

Molecular Properties

Compound Name[3-(2-chloro-2-cyanoethenyl)-2-oxo-1H-indol-3-yl] acetate
PubChem CID73097452
Molecular FormulaC13H9ClN2O3
Molecular Weight276.68 g/mol
Exact Mass276.03
IUPAC Name[3-(2-chloro-2-cyanoethenyl)-2-oxo-1H-indol-3-yl] acetate
SMILESCC(=O)OC1(C=C(Cl)C#N)C(=O)Nc2ccccc21
InChIInChI=1S/C13H9ClN2O3/c1-8(17)19-13(6-9(14)7-15)10-4-2-3-5-11(10)16-12(13)18/h2-6H,1H3,(H,16,18)
InChIKeyMXCOKUNUSWBBJX-UHFFFAOYSA-N
XLogP2.04
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.68
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze [3-(2-chloro-2-cyanoethenyl)-2-oxo-1H-indol-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-oxo-3-phenyl-1H-indol-3-yl) acetate
CID 132917487
[(1'S,3R)-2-oxo-1'-phenylspiro[1H-indole-3,2'-cyclopropane]-1'-yl] acetate
CID 46900703
[(1'S,3R)-1'-(4-chlorophenyl)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl] acetate
CID 46900156
2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetonitrile
CID 11658413
3,3-dimethoxy-1H-indol-2-one;ethane
CID 54484011
methyl 3-methyl-2-oxo-1H-indole-3-carboxylate
CID 19848647
3,3-dichloro-1H-indol-2-one
CID 719018
methyl 3-(3-hydroxy-2-oxo-1H-indol-3-yl)propanoate
CID 14903574
[5-benzamido-3-(cyanomethyl)-2-oxo-1H-indol-3-yl] acetate
CID 142598912
4-(3-fluoro-2-oxo-1H-indol-3-yl)butyl acetate
CID 101031126
(3R)-3-hydroxy-3-[(E)-2-hydroxy-4-oxopent-2-enyl]-1H-indol-2-one
CID 177471424
N-(3-methyl-2-oxo-1H-indol-3-yl)propanamide
CID 148811384

Frequently Asked Questions

What is the IUPAC name of [3-(2-chloro-2-cyanoethenyl)-2-oxo-1H-indol-3-yl] acetate?
The IUPAC name of [3-(2-chloro-2-cyanoethenyl)-2-oxo-1H-indol-3-yl] acetate (CID 73097452) is [3-(2-chloro-2-cyanoethenyl)-2-oxo-1H-indol-3-yl] acetate.
What is the SMILES notation for [3-(2-chloro-2-cyanoethenyl)-2-oxo-1H-indol-3-yl] acetate?
The canonical SMILES for [3-(2-chloro-2-cyanoethenyl)-2-oxo-1H-indol-3-yl] acetate is CC(=O)OC1(C=C(Cl)C#N)C(=O)Nc2ccccc21.
What is the InChIKey of [3-(2-chloro-2-cyanoethenyl)-2-oxo-1H-indol-3-yl] acetate?
The InChIKey is MXCOKUNUSWBBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O3/c1-8(17)19-13(6-9(14)7-15)10-4-2-3-5-11(10)16-12(13)18/h2-6H,1H3,(H,16,18).
What are the key properties of [3-(2-chloro-2-cyanoethenyl)-2-oxo-1H-indol-3-yl] acetate?
[3-(2-chloro-2-cyanoethenyl)-2-oxo-1H-indol-3-yl] acetate has a molecular weight of 276.68 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloro-2-cyanoethenyl)-2-oxo-1H-indol-3-yl] acetate is sourced from PubChem (CID 73097452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).