methyl 2-(2-oxobenzo[cd]indol-1-yl)acetate

C14H11NO3 — CID 756626

IUPACmethyl 2-(2-oxobenzo[cd]indol-1-yl)acetate
SMILESCOC(=O)CN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C14H11NO3/c1-18-12(16)8-15-11-7-3-5-9-4-2-6-10(13(9)11)14(15)17/h2-7H,8H2,1H3
InChIKeyURXAHJNZARHWTQ-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.97
Rot. Bonds2

About methyl 2-(2-oxobenzo[cd]indol-1-yl)acetate

methyl 2-(2-oxobenzo[cd]indol-1-yl)acetate (PubChem CID 756626) has the molecular formula C14H11NO3 and a molecular weight of 241.25 g/mol. Its IUPAC name is methyl 2-(2-oxobenzo[cd]indol-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-oxobenzo[cd]indol-1-yl)acetate
PubChem CID756626
Molecular FormulaC14H11NO3
Molecular Weight241.25 g/mol
Exact Mass241.07
IUPAC Namemethyl 2-(2-oxobenzo[cd]indol-1-yl)acetate
SMILESCOC(=O)CN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C14H11NO3/c1-18-12(16)8-15-11-7-3-5-9-4-2-6-10(13(9)11)14(15)17/h2-7H,8H2,1H3
InChIKeyURXAHJNZARHWTQ-UHFFFAOYSA-N
XLogP1.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-oxobenzo[cd]indol-1-yl)acetate?
The IUPAC name of methyl 2-(2-oxobenzo[cd]indol-1-yl)acetate (CID 756626) is methyl 2-(2-oxobenzo[cd]indol-1-yl)acetate.
What is the SMILES notation for methyl 2-(2-oxobenzo[cd]indol-1-yl)acetate?
The canonical SMILES for methyl 2-(2-oxobenzo[cd]indol-1-yl)acetate is COC(=O)CN1C(=O)c2cccc3cccc1c23.
What is the InChIKey of methyl 2-(2-oxobenzo[cd]indol-1-yl)acetate?
The InChIKey is URXAHJNZARHWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO3/c1-18-12(16)8-15-11-7-3-5-9-4-2-6-10(13(9)11)14(15)17/h2-7H,8H2,1H3.
What are the key properties of methyl 2-(2-oxobenzo[cd]indol-1-yl)acetate?
methyl 2-(2-oxobenzo[cd]indol-1-yl)acetate has a molecular weight of 241.25 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-oxobenzo[cd]indol-1-yl)acetate is sourced from PubChem (CID 756626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).