4-[2-(2-oxobenzo[cd]indol-1-yl)propanoylamino]oxane-4-carboxylic acid

C20H20N2O5 — CID 91829971

IUPAC4-[2-(2-oxobenzo[cd]indol-1-yl)propanoylamino]oxane-4-carboxylic acid
SMILESCC(C(=O)NC1(C(=O)O)CCOCC1)N1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C20H20N2O5/c1-12(17(23)21-20(19(25)26)8-10-27-11-9-20)22-15-7-3-5-13-4-2-6-14(16(13)15)18(22)24/h2-7,12H,8-11H2,1H3,(H,21,23)(H,25,26)
InChIKeyGUJAOKZDMNKYNJ-UHFFFAOYSA-N
MW368.39 g/mol
LogP1.94
Rot. Bonds4

About 4-[2-(2-oxobenzo[cd]indol-1-yl)propanoylamino]oxane-4-carboxylic acid

4-[2-(2-oxobenzo[cd]indol-1-yl)propanoylamino]oxane-4-carboxylic acid (PubChem CID 91829971) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is 4-[2-(2-oxobenzo[cd]indol-1-yl)propanoylamino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2-oxobenzo[cd]indol-1-yl)propanoylamino]oxane-4-carboxylic acid
PubChem CID91829971
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name4-[2-(2-oxobenzo[cd]indol-1-yl)propanoylamino]oxane-4-carboxylic acid
SMILESCC(C(=O)NC1(C(=O)O)CCOCC1)N1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C20H20N2O5/c1-12(17(23)21-20(19(25)26)8-10-27-11-9-20)22-15-7-3-5-13-4-2-6-14(16(13)15)18(22)24/h2-7,12H,8-11H2,1H3,(H,21,23)(H,25,26)
InChIKeyGUJAOKZDMNKYNJ-UHFFFAOYSA-N
XLogP1.94
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-oxobenzo[cd]indol-1-yl)propanoylamino]oxane-4-carboxylic acid?
The IUPAC name of 4-[2-(2-oxobenzo[cd]indol-1-yl)propanoylamino]oxane-4-carboxylic acid (CID 91829971) is 4-[2-(2-oxobenzo[cd]indol-1-yl)propanoylamino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[2-(2-oxobenzo[cd]indol-1-yl)propanoylamino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[2-(2-oxobenzo[cd]indol-1-yl)propanoylamino]oxane-4-carboxylic acid is CC(C(=O)NC1(C(=O)O)CCOCC1)N1C(=O)c2cccc3cccc1c23.
What is the InChIKey of 4-[2-(2-oxobenzo[cd]indol-1-yl)propanoylamino]oxane-4-carboxylic acid?
The InChIKey is GUJAOKZDMNKYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-12(17(23)21-20(19(25)26)8-10-27-11-9-20)22-15-7-3-5-13-4-2-6-14(16(13)15)18(22)24/h2-7,12H,8-11H2,1H3,(H,21,23)(H,25,26).
What are the key properties of 4-[2-(2-oxobenzo[cd]indol-1-yl)propanoylamino]oxane-4-carboxylic acid?
4-[2-(2-oxobenzo[cd]indol-1-yl)propanoylamino]oxane-4-carboxylic acid has a molecular weight of 368.39 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-oxobenzo[cd]indol-1-yl)propanoylamino]oxane-4-carboxylic acid is sourced from PubChem (CID 91829971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).