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

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).