ethyl 2-(bromomethyl)-3-methyl-4,5-dioxobenzo[e]indole-1-carboxylate

C17H14BrNO4 — CID 141144049

IUPACethyl 2-(bromomethyl)-3-methyl-4,5-dioxobenzo[e]indole-1-carboxylate
SMILESCCOC(=O)c1c2c(n(C)c1CBr)C(=O)C(=O)c1ccccc1-2
InChIInChI=1S/C17H14BrNO4/c1-3-23-17(22)13-11(8-18)19(2)14-12(13)9-6-4-5-7-10(9)15(20)16(14)21/h4-7H,3,8H2,1-2H3
InChIKeyUEKLEBOAGXRUAH-UHFFFAOYSA-N
MW376.21 g/mol
LogP3.14
Rot. Bonds3

About ethyl 2-(bromomethyl)-3-methyl-4,5-dioxobenzo[e]indole-1-carboxylate

ethyl 2-(bromomethyl)-3-methyl-4,5-dioxobenzo[e]indole-1-carboxylate (PubChem CID 141144049) has the molecular formula C17H14BrNO4 and a molecular weight of 376.21 g/mol. Its IUPAC name is ethyl 2-(bromomethyl)-3-methyl-4,5-dioxobenzo[e]indole-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(bromomethyl)-3-methyl-4,5-dioxobenzo[e]indole-1-carboxylate
PubChem CID141144049
Molecular FormulaC17H14BrNO4
Molecular Weight376.21 g/mol
Exact Mass375.01
IUPAC Nameethyl 2-(bromomethyl)-3-methyl-4,5-dioxobenzo[e]indole-1-carboxylate
SMILESCCOC(=O)c1c2c(n(C)c1CBr)C(=O)C(=O)c1ccccc1-2
InChIInChI=1S/C17H14BrNO4/c1-3-23-17(22)13-11(8-18)19(2)14-12(13)9-6-4-5-7-10(9)15(20)16(14)21/h4-7H,3,8H2,1-2H3
InChIKeyUEKLEBOAGXRUAH-UHFFFAOYSA-N
XLogP3.14
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.21
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-benzyl-2-methyl-4-oxoindeno[2,1-b]pyrrole-1-carboxylate
CID 14341438
methyl 2-(methoxymethyl)-1-methyl-4,9-dioxobenzo[f]indole-3-carboxylate
CID 10828978
ethyl 2-(bromomethyl)-1-methyl-6-naphthalen-2-ylindole-3-carboxylate
CID 177268383
ethyl 2-(chloromethyl)-4,9-dioxo-1H-benzo[f]indole-3-carboxylate
CID 10710625
ethyl 2-(bromomethyl)-1-methylpyrrolo[2,3-c]pyridine-3-carboxylate
CID 170073366
ethyl 11-oxobenzo[b]fluorene-10-carboxylate
CID 10946575
ethyl 1-hydroxy-3-oxoindene-2-carboxylate
CID 54678237
ethyl 1-bromo-6,11-dioxotetracene-5-carboxylate
CID 101115877
ethyl 14,21-dioxo-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3,5,7,12,15,17,19-octaene-12-carboxylate
CID 102363988
ethyl 2-benzyl-4,9-dioxo-1H-benzo[f]indole-3-carboxylate
CID 15417168
ethyl 4,9-dioxo-2-phenylbenzo[f][1]benzofuran-3-carboxylate
CID 822829
ethyl 3-bromo-6,11-dioxotetracene-5-carboxylate
CID 11327304

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(bromomethyl)-3-methyl-4,5-dioxobenzo[e]indole-1-carboxylate?
The IUPAC name of ethyl 2-(bromomethyl)-3-methyl-4,5-dioxobenzo[e]indole-1-carboxylate (CID 141144049) is ethyl 2-(bromomethyl)-3-methyl-4,5-dioxobenzo[e]indole-1-carboxylate.
What is the SMILES notation for ethyl 2-(bromomethyl)-3-methyl-4,5-dioxobenzo[e]indole-1-carboxylate?
The canonical SMILES for ethyl 2-(bromomethyl)-3-methyl-4,5-dioxobenzo[e]indole-1-carboxylate is CCOC(=O)c1c2c(n(C)c1CBr)C(=O)C(=O)c1ccccc1-2.
What is the InChIKey of ethyl 2-(bromomethyl)-3-methyl-4,5-dioxobenzo[e]indole-1-carboxylate?
The InChIKey is UEKLEBOAGXRUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO4/c1-3-23-17(22)13-11(8-18)19(2)14-12(13)9-6-4-5-7-10(9)15(20)16(14)21/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 2-(bromomethyl)-3-methyl-4,5-dioxobenzo[e]indole-1-carboxylate?
ethyl 2-(bromomethyl)-3-methyl-4,5-dioxobenzo[e]indole-1-carboxylate has a molecular weight of 376.21 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(bromomethyl)-3-methyl-4,5-dioxobenzo[e]indole-1-carboxylate is sourced from PubChem (CID 141144049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).