ethyl 2-(6-bromo-2-oxobenzo[cd]indol-1-yl)acetate

C15H12BrNO3 — CID 13084261

IUPACethyl 2-(6-bromo-2-oxobenzo[cd]indol-1-yl)acetate
SMILESCCOC(=O)CN1C(=O)c2cccc3c(Br)ccc1c23
InChIInChI=1S/C15H12BrNO3/c1-2-20-13(18)8-17-12-7-6-11(16)9-4-3-5-10(14(9)12)15(17)19/h3-7H,2,8H2,1H3
InChIKeyGQORILNVUYFWOV-UHFFFAOYSA-N
MW334.17 g/mol
LogP3.13
Rot. Bonds3

About ethyl 2-(6-bromo-2-oxobenzo[cd]indol-1-yl)acetate

ethyl 2-(6-bromo-2-oxobenzo[cd]indol-1-yl)acetate (PubChem CID 13084261) has the molecular formula C15H12BrNO3 and a molecular weight of 334.17 g/mol. Its IUPAC name is ethyl 2-(6-bromo-2-oxobenzo[cd]indol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(6-bromo-2-oxobenzo[cd]indol-1-yl)acetate
PubChem CID13084261
Molecular FormulaC15H12BrNO3
Molecular Weight334.17 g/mol
Exact Mass333.00
IUPAC Nameethyl 2-(6-bromo-2-oxobenzo[cd]indol-1-yl)acetate
SMILESCCOC(=O)CN1C(=O)c2cccc3c(Br)ccc1c23
InChIInChI=1S/C15H12BrNO3/c1-2-20-13(18)8-17-12-7-6-11(16)9-4-3-5-10(14(9)12)15(17)19/h3-7H,2,8H2,1H3
InChIKeyGQORILNVUYFWOV-UHFFFAOYSA-N
XLogP3.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-(6-bromo-2-oxobenzo[cd]indol-1-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(6-bromo-2-sulfanylidenebenzo[cd]indol-1-yl)acetate
CID 13084267
2-[13-(2-ethoxy-2-oxoethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]acetic acid
CID 101269031
butyl 2-[6-(diethylsulfamoyl)-2-oxobenzo[cd]indol-1-yl]acetate
CID 8520403
ethyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate
CID 698673
4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)butyl carbamate
CID 146591578
ethyl 2-[(2E)-2-[1-(2-ethoxy-2-oxoethyl)-3-oxoindol-2-ylidene]-3-oxoindol-1-yl]acetate
CID 178001769
N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(3-methylphenyl)propanamide
CID 5021470
3-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid
CID 6426243
2-[6-(diethylsulfamoyl)-2-oxobenzo[cd]indol-1-yl]acetamide
CID 8520373
ethyl 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetate
CID 15744738
6-bromo-2-(3-triethoxysilylpropyl)benzo[de]isoquinoline-1,3-dione
CID 102165860
ethyl 4-(7-bromo-2,3-dioxoindol-1-yl)-3-oxobutanoate
CID 63896840

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-bromo-2-oxobenzo[cd]indol-1-yl)acetate?
The IUPAC name of ethyl 2-(6-bromo-2-oxobenzo[cd]indol-1-yl)acetate (CID 13084261) is ethyl 2-(6-bromo-2-oxobenzo[cd]indol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(6-bromo-2-oxobenzo[cd]indol-1-yl)acetate?
The canonical SMILES for ethyl 2-(6-bromo-2-oxobenzo[cd]indol-1-yl)acetate is CCOC(=O)CN1C(=O)c2cccc3c(Br)ccc1c23.
What is the InChIKey of ethyl 2-(6-bromo-2-oxobenzo[cd]indol-1-yl)acetate?
The InChIKey is GQORILNVUYFWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO3/c1-2-20-13(18)8-17-12-7-6-11(16)9-4-3-5-10(14(9)12)15(17)19/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 2-(6-bromo-2-oxobenzo[cd]indol-1-yl)acetate?
ethyl 2-(6-bromo-2-oxobenzo[cd]indol-1-yl)acetate has a molecular weight of 334.17 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-bromo-2-oxobenzo[cd]indol-1-yl)acetate is sourced from PubChem (CID 13084261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).