3-[11-(2-formyloxyethyl)indeno[1,2-b]quinoxalin-11-yl]propanoic acid

C21H18N2O4 — CID 163543973

IUPAC3-[11-(2-formyloxyethyl)indeno[1,2-b]quinoxalin-11-yl]propanoic acid
SMILESO=COCCC1(CCC(=O)O)c2ccccc2-c2nc3ccccc3nc21
InChIInChI=1S/C21H18N2O4/c24-13-27-12-11-21(10-9-18(25)26)15-6-2-1-5-14(15)19-20(21)23-17-8-4-3-7-16(17)22-19/h1-8,13H,9-12H2,(H,25,26)
InChIKeyXOZQGSXCOBUFQE-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.32
Rot. Bonds7

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

3-[11-(2-formyloxyethyl)indeno[1,2-b]quinoxalin-11-yl]propanoic acid (PubChem CID 163543973) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 3-[11-(2-formyloxyethyl)indeno[1,2-b]quinoxalin-11-yl]propanoic acid.

Molecular Properties

Compound Name3-[11-(2-formyloxyethyl)indeno[1,2-b]quinoxalin-11-yl]propanoic acid
PubChem CID163543973
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name3-[11-(2-formyloxyethyl)indeno[1,2-b]quinoxalin-11-yl]propanoic acid
SMILESO=COCCC1(CCC(=O)O)c2ccccc2-c2nc3ccccc3nc21
InChIInChI=1S/C21H18N2O4/c24-13-27-12-11-21(10-9-18(25)26)15-6-2-1-5-14(15)19-20(21)23-17-8-4-3-7-16(17)22-19/h1-8,13H,9-12H2,(H,25,26)
InChIKeyXOZQGSXCOBUFQE-UHFFFAOYSA-N
XLogP3.32
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[11-(2-formyloxyethyl)indeno[1,2-b]quinoxalin-11-yl]propanoic acid?
The IUPAC name of 3-[11-(2-formyloxyethyl)indeno[1,2-b]quinoxalin-11-yl]propanoic acid (CID 163543973) is 3-[11-(2-formyloxyethyl)indeno[1,2-b]quinoxalin-11-yl]propanoic acid.
What is the SMILES notation for 3-[11-(2-formyloxyethyl)indeno[1,2-b]quinoxalin-11-yl]propanoic acid?
The canonical SMILES for 3-[11-(2-formyloxyethyl)indeno[1,2-b]quinoxalin-11-yl]propanoic acid is O=COCCC1(CCC(=O)O)c2ccccc2-c2nc3ccccc3nc21.
What is the InChIKey of 3-[11-(2-formyloxyethyl)indeno[1,2-b]quinoxalin-11-yl]propanoic acid?
The InChIKey is XOZQGSXCOBUFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c24-13-27-12-11-21(10-9-18(25)26)15-6-2-1-5-14(15)19-20(21)23-17-8-4-3-7-16(17)22-19/h1-8,13H,9-12H2,(H,25,26).
What are the key properties of 3-[11-(2-formyloxyethyl)indeno[1,2-b]quinoxalin-11-yl]propanoic acid?
3-[11-(2-formyloxyethyl)indeno[1,2-b]quinoxalin-11-yl]propanoic acid has a molecular weight of 362.39 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[11-(2-formyloxyethyl)indeno[1,2-b]quinoxalin-11-yl]propanoic acid is sourced from PubChem (CID 163543973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).