N-(2-cyanoethyl)-2-(5-methoxy-2,3-dioxoindol-1-yl)acetamide

C14H13N3O4 — CID 61355949

IUPACN-(2-cyanoethyl)-2-(5-methoxy-2,3-dioxoindol-1-yl)acetamide
SMILESCOc1ccc2c(c1)C(=O)C(=O)N2CC(=O)NCCC#N
InChIInChI=1S/C14H13N3O4/c1-21-9-3-4-11-10(7-9)13(19)14(20)17(11)8-12(18)16-6-2-5-15/h3-4,7H,2,6,8H2,1H3,(H,16,18)
InChIKeyCUIKPQWBULGIDY-UHFFFAOYSA-N
MW287.28 g/mol
LogP0.25
Rot. Bonds5

About N-(2-cyanoethyl)-2-(5-methoxy-2,3-dioxoindol-1-yl)acetamide

N-(2-cyanoethyl)-2-(5-methoxy-2,3-dioxoindol-1-yl)acetamide (PubChem CID 61355949) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(5-methoxy-2,3-dioxoindol-1-yl)acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(5-methoxy-2,3-dioxoindol-1-yl)acetamide
PubChem CID61355949
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC NameN-(2-cyanoethyl)-2-(5-methoxy-2,3-dioxoindol-1-yl)acetamide
SMILESCOc1ccc2c(c1)C(=O)C(=O)N2CC(=O)NCCC#N
InChIInChI=1S/C14H13N3O4/c1-21-9-3-4-11-10(7-9)13(19)14(20)17(11)8-12(18)16-6-2-5-15/h3-4,7H,2,6,8H2,1H3,(H,16,18)
InChIKeyCUIKPQWBULGIDY-UHFFFAOYSA-N
XLogP0.25
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxyethyl)-2-(5-methoxy-2,3-dioxoindol-1-yl)acetamide
CID 61356119
N-butyl-2-(5-methoxy-2,3-dioxoindol-1-yl)acetamide
CID 61485568
N-carbamoyl-2-(5-methoxy-2,3-dioxoindol-1-yl)acetamide
CID 61355136
2-(5-methoxy-2,3-dioxoindol-1-yl)-N-propan-2-ylacetamide
CID 61355137
4-(5-methoxy-2,3-dioxoindol-1-yl)butanenitrile
CID 61356270
N-(2-cyanoethyl)-2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)acetamide
CID 18125383
1-(3,3-dimethyl-2-oxobutyl)-5-methoxyindole-2,3-dione
CID 62023855
ethyl 2-(5-methoxy-2,3-dioxoindol-1-yl)acetate
CID 61354804
2-(7-chloro-2,3-dioxoindol-1-yl)-N-(2-cyanoethyl)acetamide
CID 61355990
2-(6-methoxy-2,3-dioxoindol-1-yl)-N-prop-2-enylacetamide
CID 61355921
5-methoxy-1-(methoxymethyl)indole-2,3-dione
CID 129354242
2-(5-bromo-2,3-dioxoindol-1-yl)-N-(3-methoxypropyl)acetamide
CID 61486272

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(5-methoxy-2,3-dioxoindol-1-yl)acetamide?
The IUPAC name of N-(2-cyanoethyl)-2-(5-methoxy-2,3-dioxoindol-1-yl)acetamide (CID 61355949) is N-(2-cyanoethyl)-2-(5-methoxy-2,3-dioxoindol-1-yl)acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(5-methoxy-2,3-dioxoindol-1-yl)acetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(5-methoxy-2,3-dioxoindol-1-yl)acetamide is COc1ccc2c(c1)C(=O)C(=O)N2CC(=O)NCCC#N.
What is the InChIKey of N-(2-cyanoethyl)-2-(5-methoxy-2,3-dioxoindol-1-yl)acetamide?
The InChIKey is CUIKPQWBULGIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-21-9-3-4-11-10(7-9)13(19)14(20)17(11)8-12(18)16-6-2-5-15/h3-4,7H,2,6,8H2,1H3,(H,16,18).
What are the key properties of N-(2-cyanoethyl)-2-(5-methoxy-2,3-dioxoindol-1-yl)acetamide?
N-(2-cyanoethyl)-2-(5-methoxy-2,3-dioxoindol-1-yl)acetamide has a molecular weight of 287.28 g/mol, XLogP of 0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-(5-methoxy-2,3-dioxoindol-1-yl)acetamide is sourced from PubChem (CID 61355949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).