ethyl 4-(5-cyano-2,3-dioxoindol-1-yl)butanoate

C15H14N2O4 — CID 129218519

IUPACethyl 4-(5-cyano-2,3-dioxoindol-1-yl)butanoate
SMILESCCOC(=O)CCCN1C(=O)C(=O)c2cc(C#N)ccc21
InChIInChI=1S/C15H14N2O4/c1-2-21-13(18)4-3-7-17-12-6-5-10(9-16)8-11(12)14(19)15(17)20/h5-6,8H,2-4,7H2,1H3
InChIKeyMCMLEVDYENYGTP-UHFFFAOYSA-N
MW286.29 g/mol
LogP1.43
Rot. Bonds5

About ethyl 4-(5-cyano-2,3-dioxoindol-1-yl)butanoate

ethyl 4-(5-cyano-2,3-dioxoindol-1-yl)butanoate (PubChem CID 129218519) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is ethyl 4-(5-cyano-2,3-dioxoindol-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(5-cyano-2,3-dioxoindol-1-yl)butanoate
PubChem CID129218519
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Nameethyl 4-(5-cyano-2,3-dioxoindol-1-yl)butanoate
SMILESCCOC(=O)CCCN1C(=O)C(=O)c2cc(C#N)ccc21
InChIInChI=1S/C15H14N2O4/c1-2-21-13(18)4-3-7-17-12-6-5-10(9-16)8-11(12)14(19)15(17)20/h5-6,8H,2-4,7H2,1H3
InChIKeyMCMLEVDYENYGTP-UHFFFAOYSA-N
XLogP1.43
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(5-tert-butyl-2,3-dioxoindol-1-yl)propanoate
CID 129218495
ethyl 3-(5-nitro-2,3-dioxoindol-1-yl)propanoate
CID 43365477
ethyl 3-(2,3-dioxo-5-propan-2-ylindol-1-yl)propanoate
CID 145328282
5-methoxy-1-(4-oxohexyl)indole-2,3-dione
CID 106801743
ethyl 4-(2,4-dioxoquinolin-1-yl)butanoate
CID 139237459
ethyl 2-(5-methoxy-2,3-dioxoindol-1-yl)acetate
CID 61354804
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
(3E)-3-(6-cyano-1-octyl-2-oxoindol-3-ylidene)-1-octyl-2-oxoindole-6-carbonitrile
CID 139183648
ethyl 4-(2-amino-4-cyanoanilino)butanoate
CID 64577491
1-(3-aminopropyl)-5-methylindole-2,3-dione
CID 84622797
4-(5-methoxy-2,3-dioxoindol-1-yl)butanenitrile
CID 61356270
ethyl 5-(2,3-dioxoindol-1-yl)-4-oxopentanoate
CID 103484663

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-cyano-2,3-dioxoindol-1-yl)butanoate?
The IUPAC name of ethyl 4-(5-cyano-2,3-dioxoindol-1-yl)butanoate (CID 129218519) is ethyl 4-(5-cyano-2,3-dioxoindol-1-yl)butanoate.
What is the SMILES notation for ethyl 4-(5-cyano-2,3-dioxoindol-1-yl)butanoate?
The canonical SMILES for ethyl 4-(5-cyano-2,3-dioxoindol-1-yl)butanoate is CCOC(=O)CCCN1C(=O)C(=O)c2cc(C#N)ccc21.
What is the InChIKey of ethyl 4-(5-cyano-2,3-dioxoindol-1-yl)butanoate?
The InChIKey is MCMLEVDYENYGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-2-21-13(18)4-3-7-17-12-6-5-10(9-16)8-11(12)14(19)15(17)20/h5-6,8H,2-4,7H2,1H3.
What are the key properties of ethyl 4-(5-cyano-2,3-dioxoindol-1-yl)butanoate?
ethyl 4-(5-cyano-2,3-dioxoindol-1-yl)butanoate has a molecular weight of 286.29 g/mol, XLogP of 1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-cyano-2,3-dioxoindol-1-yl)butanoate is sourced from PubChem (CID 129218519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).