ethyl 6-bromo-1-ethyl-4,7-dioxoindole-2-carboxylate

C13H12BrNO4 — CID 118709287

IUPACethyl 6-bromo-1-ethyl-4,7-dioxoindole-2-carboxylate
SMILESCCOC(=O)c1cc2c(n1CC)C(=O)C(Br)=CC2=O
InChIInChI=1S/C13H12BrNO4/c1-3-15-9(13(18)19-4-2)5-7-10(16)6-8(14)12(17)11(7)15/h5-6H,3-4H2,1-2H3
InChIKeyDAIDRHNIKRAVLU-UHFFFAOYSA-N
MW326.15 g/mol
LogP2.34
Rot. Bonds3

About ethyl 6-bromo-1-ethyl-4,7-dioxoindole-2-carboxylate

ethyl 6-bromo-1-ethyl-4,7-dioxoindole-2-carboxylate (PubChem CID 118709287) has the molecular formula C13H12BrNO4 and a molecular weight of 326.15 g/mol. Its IUPAC name is ethyl 6-bromo-1-ethyl-4,7-dioxoindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-1-ethyl-4,7-dioxoindole-2-carboxylate
PubChem CID118709287
Molecular FormulaC13H12BrNO4
Molecular Weight326.15 g/mol
Exact Mass324.99
IUPAC Nameethyl 6-bromo-1-ethyl-4,7-dioxoindole-2-carboxylate
SMILESCCOC(=O)c1cc2c(n1CC)C(=O)C(Br)=CC2=O
InChIInChI=1S/C13H12BrNO4/c1-3-15-9(13(18)19-4-2)5-7-10(16)6-8(14)12(17)11(7)15/h5-6H,3-4H2,1-2H3
InChIKeyDAIDRHNIKRAVLU-UHFFFAOYSA-N
XLogP2.34
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-bromobenzoate
CID 2401486
(5-Methoxy-1-methyl-4,7-dioxoindol-2-yl)methyl acetate
CID 11065270
Methyl 4-formyl-1,5-dimethyl-1H-pyrrole-2-carboxylate
CID 82654415
Methyl 5-methoxy-1,3-dimethyl-4,7-dioxoindole-2-carboxylate
CID 10777936
ethyl 4-acetyl-1,3,5-trimethyl-1H-pyrrole-2-carboxylate
CID 821619
methyl 6-formyl-1H,3H,4H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylate
CID 132354142
Methyl 1-formyl-5,6,7,8-tetrahydroindolizine-3-carboxylate
CID 177798484
Ethyl 1-benzoyl-3,5-dimethyl-4-propanoylpyrrole-2-carboxylate
CID 268217
4-[2-(3-Bromo-4-fluoro-phenyl)-2-oxo-acetyl]-1-(2-fluoro-ethyl)-1h-pyrrole-2-carboxylic acid methyl ester
CID 59772681
Ethyl 4-(12-bromododecanoyl)-1-fluoropyrrole-2-carboxylate
CID 172814190
Ethyl 1,3-dimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
CID 301361
Ethyl 4-acetyl-1-benzylpyrrole-2-carboxylate
CID 10588179

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-1-ethyl-4,7-dioxoindole-2-carboxylate?
The IUPAC name of ethyl 6-bromo-1-ethyl-4,7-dioxoindole-2-carboxylate (CID 118709287) is ethyl 6-bromo-1-ethyl-4,7-dioxoindole-2-carboxylate.
What is the SMILES notation for ethyl 6-bromo-1-ethyl-4,7-dioxoindole-2-carboxylate?
The canonical SMILES for ethyl 6-bromo-1-ethyl-4,7-dioxoindole-2-carboxylate is CCOC(=O)c1cc2c(n1CC)C(=O)C(Br)=CC2=O.
What is the InChIKey of ethyl 6-bromo-1-ethyl-4,7-dioxoindole-2-carboxylate?
The InChIKey is DAIDRHNIKRAVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO4/c1-3-15-9(13(18)19-4-2)5-7-10(16)6-8(14)12(17)11(7)15/h5-6H,3-4H2,1-2H3.
What are the key properties of ethyl 6-bromo-1-ethyl-4,7-dioxoindole-2-carboxylate?
ethyl 6-bromo-1-ethyl-4,7-dioxoindole-2-carboxylate has a molecular weight of 326.15 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-1-ethyl-4,7-dioxoindole-2-carboxylate is sourced from PubChem (CID 118709287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).