ethyl 1,2-dicarbamoylindole-6-carboxylate

C13H13N3O4 — CID 174698877

IUPACethyl 1,2-dicarbamoylindole-6-carboxylate
SMILESCCOC(=O)c1ccc2cc(C(N)=O)n(C(N)=O)c2c1
InChIInChI=1S/C13H13N3O4/c1-2-20-12(18)8-4-3-7-5-10(11(14)17)16(13(15)19)9(7)6-8/h3-6H,2H2,1H3,(H2,14,17)(H2,15,19)
InChIKeyGOXKXJLFFOLLBN-UHFFFAOYSA-N
MW275.26 g/mol
LogP0.84
Rot. Bonds3

About ethyl 1,2-dicarbamoylindole-6-carboxylate

ethyl 1,2-dicarbamoylindole-6-carboxylate (PubChem CID 174698877) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is ethyl 1,2-dicarbamoylindole-6-carboxylate.

Molecular Properties

Compound Nameethyl 1,2-dicarbamoylindole-6-carboxylate
PubChem CID174698877
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Nameethyl 1,2-dicarbamoylindole-6-carboxylate
SMILESCCOC(=O)c1ccc2cc(C(N)=O)n(C(N)=O)c2c1
InChIInChI=1S/C13H13N3O4/c1-2-20-12(18)8-4-3-7-5-10(11(14)17)16(13(15)19)9(7)6-8/h3-6H,2H2,1H3,(H2,14,17)(H2,15,19)
InChIKeyGOXKXJLFFOLLBN-UHFFFAOYSA-N
XLogP0.84
TPSA117.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl 1-[(2R)-2,3-dihydroxypropyl]indole-2,6-dicarboxylate
CID 58767575
ethyl 1-methyl-2-oxoquinoline-7-carboxylate
CID 121231685
diethyl 1-[[1-(aminomethyl)cyclobutyl]methyl]indole-2,6-dicarboxylate
CID 67235939
ethyl 3-ethyl-2-methylbenzimidazole-5-carboxylate
CID 5297383
ethyl 6-aminonaphthalene-2-carboxylate
CID 58111738
ethyl 6-iodonaphthalene-2-carboxylate
CID 58151998
ethyl 6,7-dichloronaphthalene-2-carboxylate
CID 10588016
ethyl 2-ethylquinoline-6-carboxylate
CID 142697026
ethyl 2-chloroquinoline-7-carboxylate
CID 72942632
ethyl 3-methyl-2-propylbenzimidazole-5-carboxylate
CID 18681035
ethyl 1-formylindole-5-carboxylate
CID 139975474
ethyl (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate
CID 67235475

Frequently Asked Questions

What is the IUPAC name of ethyl 1,2-dicarbamoylindole-6-carboxylate?
The IUPAC name of ethyl 1,2-dicarbamoylindole-6-carboxylate (CID 174698877) is ethyl 1,2-dicarbamoylindole-6-carboxylate.
What is the SMILES notation for ethyl 1,2-dicarbamoylindole-6-carboxylate?
The canonical SMILES for ethyl 1,2-dicarbamoylindole-6-carboxylate is CCOC(=O)c1ccc2cc(C(N)=O)n(C(N)=O)c2c1.
What is the InChIKey of ethyl 1,2-dicarbamoylindole-6-carboxylate?
The InChIKey is GOXKXJLFFOLLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-2-20-12(18)8-4-3-7-5-10(11(14)17)16(13(15)19)9(7)6-8/h3-6H,2H2,1H3,(H2,14,17)(H2,15,19).
What are the key properties of ethyl 1,2-dicarbamoylindole-6-carboxylate?
ethyl 1,2-dicarbamoylindole-6-carboxylate has a molecular weight of 275.26 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,2-dicarbamoylindole-6-carboxylate is sourced from PubChem (CID 174698877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).