3-[11-(2-formyloxypropyl)indeno[1,2-b]quinoxalin-11-yl]-2-methylpropanoic acid

C23H22N2O4 — CID 164705496

IUPAC3-[11-(2-formyloxypropyl)indeno[1,2-b]quinoxalin-11-yl]-2-methylpropanoic acid
SMILESCC(CC1(CC(C)C(=O)O)c2ccccc2-c2nc3ccccc3nc21)OC=O
InChIInChI=1S/C23H22N2O4/c1-14(22(27)28)11-23(12-15(2)29-13-26)17-8-4-3-7-16(17)20-21(23)25-19-10-6-5-9-18(19)24-20/h3-10,13-15H,11-12H2,1-2H3,(H,27,28)
InChIKeyUQGILTRREOXGJV-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.96
Rot. Bonds7

About 3-[11-(2-formyloxypropyl)indeno[1,2-b]quinoxalin-11-yl]-2-methylpropanoic acid

3-[11-(2-formyloxypropyl)indeno[1,2-b]quinoxalin-11-yl]-2-methylpropanoic acid (PubChem CID 164705496) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is 3-[11-(2-formyloxypropyl)indeno[1,2-b]quinoxalin-11-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[11-(2-formyloxypropyl)indeno[1,2-b]quinoxalin-11-yl]-2-methylpropanoic acid
PubChem CID164705496
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name3-[11-(2-formyloxypropyl)indeno[1,2-b]quinoxalin-11-yl]-2-methylpropanoic acid
SMILESCC(CC1(CC(C)C(=O)O)c2ccccc2-c2nc3ccccc3nc21)OC=O
InChIInChI=1S/C23H22N2O4/c1-14(22(27)28)11-23(12-15(2)29-13-26)17-8-4-3-7-16(17)20-21(23)25-19-10-6-5-9-18(19)24-20/h3-10,13-15H,11-12H2,1-2H3,(H,27,28)
InChIKeyUQGILTRREOXGJV-UHFFFAOYSA-N
XLogP3.96
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[11-(2-formyloxypropyl)indeno[1,2-b]quinoxalin-11-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[11-(2-formyloxypropyl)indeno[1,2-b]quinoxalin-11-yl]-2-methylpropanoic acid (CID 164705496) is 3-[11-(2-formyloxypropyl)indeno[1,2-b]quinoxalin-11-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[11-(2-formyloxypropyl)indeno[1,2-b]quinoxalin-11-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[11-(2-formyloxypropyl)indeno[1,2-b]quinoxalin-11-yl]-2-methylpropanoic acid is CC(CC1(CC(C)C(=O)O)c2ccccc2-c2nc3ccccc3nc21)OC=O.
What is the InChIKey of 3-[11-(2-formyloxypropyl)indeno[1,2-b]quinoxalin-11-yl]-2-methylpropanoic acid?
The InChIKey is UQGILTRREOXGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-14(22(27)28)11-23(12-15(2)29-13-26)17-8-4-3-7-16(17)20-21(23)25-19-10-6-5-9-18(19)24-20/h3-10,13-15H,11-12H2,1-2H3,(H,27,28).
What are the key properties of 3-[11-(2-formyloxypropyl)indeno[1,2-b]quinoxalin-11-yl]-2-methylpropanoic acid?
3-[11-(2-formyloxypropyl)indeno[1,2-b]quinoxalin-11-yl]-2-methylpropanoic acid has a molecular weight of 390.44 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[11-(2-formyloxypropyl)indeno[1,2-b]quinoxalin-11-yl]-2-methylpropanoic acid is sourced from PubChem (CID 164705496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).