2-(7-chloro-2,3-dioxoindol-1-yl)-N-(2-cyanoethyl)acetamide

C13H10ClN3O3 — CID 61355990

IUPAC2-(7-chloro-2,3-dioxoindol-1-yl)-N-(2-cyanoethyl)acetamide
SMILESN#CCCNC(=O)CN1C(=O)C(=O)c2cccc(Cl)c21
InChIInChI=1S/C13H10ClN3O3/c14-9-4-1-3-8-11(9)17(13(20)12(8)19)7-10(18)16-6-2-5-15/h1,3-4H,2,6-7H2,(H,16,18)
InChIKeyDFRGWDCOPXTIIW-UHFFFAOYSA-N
MW291.69 g/mol
LogP0.90
Rot. Bonds4

About 2-(7-chloro-2,3-dioxoindol-1-yl)-N-(2-cyanoethyl)acetamide

2-(7-chloro-2,3-dioxoindol-1-yl)-N-(2-cyanoethyl)acetamide (PubChem CID 61355990) has the molecular formula C13H10ClN3O3 and a molecular weight of 291.69 g/mol. Its IUPAC name is 2-(7-chloro-2,3-dioxoindol-1-yl)-N-(2-cyanoethyl)acetamide.

Molecular Properties

Compound Name2-(7-chloro-2,3-dioxoindol-1-yl)-N-(2-cyanoethyl)acetamide
PubChem CID61355990
Molecular FormulaC13H10ClN3O3
Molecular Weight291.69 g/mol
Exact Mass291.04
IUPAC Name2-(7-chloro-2,3-dioxoindol-1-yl)-N-(2-cyanoethyl)acetamide
SMILESN#CCCNC(=O)CN1C(=O)C(=O)c2cccc(Cl)c21
InChIInChI=1S/C13H10ClN3O3/c14-9-4-1-3-8-11(9)17(13(20)12(8)19)7-10(18)16-6-2-5-15/h1,3-4H,2,6-7H2,(H,16,18)
InChIKeyDFRGWDCOPXTIIW-UHFFFAOYSA-N
XLogP0.90
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.69
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-2,3-dioxoindol-1-yl)-N-(2-cyanoethyl)acetamide?
The IUPAC name of 2-(7-chloro-2,3-dioxoindol-1-yl)-N-(2-cyanoethyl)acetamide (CID 61355990) is 2-(7-chloro-2,3-dioxoindol-1-yl)-N-(2-cyanoethyl)acetamide.
What is the SMILES notation for 2-(7-chloro-2,3-dioxoindol-1-yl)-N-(2-cyanoethyl)acetamide?
The canonical SMILES for 2-(7-chloro-2,3-dioxoindol-1-yl)-N-(2-cyanoethyl)acetamide is N#CCCNC(=O)CN1C(=O)C(=O)c2cccc(Cl)c21.
What is the InChIKey of 2-(7-chloro-2,3-dioxoindol-1-yl)-N-(2-cyanoethyl)acetamide?
The InChIKey is DFRGWDCOPXTIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O3/c14-9-4-1-3-8-11(9)17(13(20)12(8)19)7-10(18)16-6-2-5-15/h1,3-4H,2,6-7H2,(H,16,18).
What are the key properties of 2-(7-chloro-2,3-dioxoindol-1-yl)-N-(2-cyanoethyl)acetamide?
2-(7-chloro-2,3-dioxoindol-1-yl)-N-(2-cyanoethyl)acetamide has a molecular weight of 291.69 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-2,3-dioxoindol-1-yl)-N-(2-cyanoethyl)acetamide is sourced from PubChem (CID 61355990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).