2-[2-ethyl-1-(oxaldehydoylamino)-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetic acid

C27H24N2O5 — CID 54321841

IUPAC2-[2-ethyl-1-(oxaldehydoylamino)-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetic acid
SMILESCCc1c(NC(=O)C=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1-c1ccccc1
InChIInChI=1S/C27H24N2O5/c1-2-20-22(15-19-11-6-7-12-21(19)18-9-4-3-5-10-18)29-14-8-13-23(34-17-25(32)33)27(29)26(20)28-24(31)16-30/h3-14,16H,2,15,17H2,1H3,(H,28,31)(H,32,33)
InChIKeySSFABLJYJSYFFK-UHFFFAOYSA-N
MW456.50 g/mol
LogP4.36
Rot. Bonds9

About 2-[2-ethyl-1-(oxaldehydoylamino)-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetic acid

2-[2-ethyl-1-(oxaldehydoylamino)-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetic acid (PubChem CID 54321841) has the molecular formula C27H24N2O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is 2-[2-ethyl-1-(oxaldehydoylamino)-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[2-ethyl-1-(oxaldehydoylamino)-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetic acid
PubChem CID54321841
Molecular FormulaC27H24N2O5
Molecular Weight456.50 g/mol
Exact Mass456.17
IUPAC Name2-[2-ethyl-1-(oxaldehydoylamino)-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetic acid
SMILESCCc1c(NC(=O)C=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1-c1ccccc1
InChIInChI=1S/C27H24N2O5/c1-2-20-22(15-19-11-6-7-12-21(19)18-9-4-3-5-10-18)29-14-8-13-23(34-17-25(32)33)27(29)26(20)28-24(31)16-30/h3-14,16H,2,15,17H2,1H3,(H,28,31)(H,32,33)
InChIKeySSFABLJYJSYFFK-UHFFFAOYSA-N
XLogP4.36
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-1-(oxaldehydoylamino)-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetic acid?
The IUPAC name of 2-[2-ethyl-1-(oxaldehydoylamino)-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetic acid (CID 54321841) is 2-[2-ethyl-1-(oxaldehydoylamino)-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetic acid.
What is the SMILES notation for 2-[2-ethyl-1-(oxaldehydoylamino)-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetic acid?
The canonical SMILES for 2-[2-ethyl-1-(oxaldehydoylamino)-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetic acid is CCc1c(NC(=O)C=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1-c1ccccc1.
What is the InChIKey of 2-[2-ethyl-1-(oxaldehydoylamino)-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetic acid?
The InChIKey is SSFABLJYJSYFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O5/c1-2-20-22(15-19-11-6-7-12-21(19)18-9-4-3-5-10-18)29-14-8-13-23(34-17-25(32)33)27(29)26(20)28-24(31)16-30/h3-14,16H,2,15,17H2,1H3,(H,28,31)(H,32,33).
What are the key properties of 2-[2-ethyl-1-(oxaldehydoylamino)-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetic acid?
2-[2-ethyl-1-(oxaldehydoylamino)-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetic acid has a molecular weight of 456.50 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-1-(oxaldehydoylamino)-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetic acid is sourced from PubChem (CID 54321841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).