2-[3-benzyl-2-ethyl-1-[2-(methylamino)-2-oxoacetyl]indolizin-8-yl]oxyacetic acid

C22H22N2O5 — CID 10786795

IUPAC2-[3-benzyl-2-ethyl-1-[2-(methylamino)-2-oxoacetyl]indolizin-8-yl]oxyacetic acid
SMILESCCc1c(C(=O)C(=O)NC)c2c(OCC(=O)O)cccn2c1Cc1ccccc1
InChIInChI=1S/C22H22N2O5/c1-3-15-16(12-14-8-5-4-6-9-14)24-11-7-10-17(29-13-18(25)26)20(24)19(15)21(27)22(28)23-2/h4-11H,3,12-13H2,1-2H3,(H,23,28)(H,25,26)
InChIKeyZBBLHSHKCPKCTH-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.48
Rot. Bonds8

About 2-[3-benzyl-2-ethyl-1-[2-(methylamino)-2-oxoacetyl]indolizin-8-yl]oxyacetic acid

2-[3-benzyl-2-ethyl-1-[2-(methylamino)-2-oxoacetyl]indolizin-8-yl]oxyacetic acid (PubChem CID 10786795) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-[3-benzyl-2-ethyl-1-[2-(methylamino)-2-oxoacetyl]indolizin-8-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-benzyl-2-ethyl-1-[2-(methylamino)-2-oxoacetyl]indolizin-8-yl]oxyacetic acid
PubChem CID10786795
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name2-[3-benzyl-2-ethyl-1-[2-(methylamino)-2-oxoacetyl]indolizin-8-yl]oxyacetic acid
SMILESCCc1c(C(=O)C(=O)NC)c2c(OCC(=O)O)cccn2c1Cc1ccccc1
InChIInChI=1S/C22H22N2O5/c1-3-15-16(12-14-8-5-4-6-9-14)24-11-7-10-17(29-13-18(25)26)20(24)19(15)21(27)22(28)23-2/h4-11H,3,12-13H2,1-2H3,(H,23,28)(H,25,26)
InChIKeyZBBLHSHKCPKCTH-UHFFFAOYSA-N
XLogP2.48
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-2-ethyl-1-[2-(methylamino)-2-oxoacetyl]indolizin-8-yl]oxyacetic acid?
The IUPAC name of 2-[3-benzyl-2-ethyl-1-[2-(methylamino)-2-oxoacetyl]indolizin-8-yl]oxyacetic acid (CID 10786795) is 2-[3-benzyl-2-ethyl-1-[2-(methylamino)-2-oxoacetyl]indolizin-8-yl]oxyacetic acid.
What is the SMILES notation for 2-[3-benzyl-2-ethyl-1-[2-(methylamino)-2-oxoacetyl]indolizin-8-yl]oxyacetic acid?
The canonical SMILES for 2-[3-benzyl-2-ethyl-1-[2-(methylamino)-2-oxoacetyl]indolizin-8-yl]oxyacetic acid is CCc1c(C(=O)C(=O)NC)c2c(OCC(=O)O)cccn2c1Cc1ccccc1.
What is the InChIKey of 2-[3-benzyl-2-ethyl-1-[2-(methylamino)-2-oxoacetyl]indolizin-8-yl]oxyacetic acid?
The InChIKey is ZBBLHSHKCPKCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-3-15-16(12-14-8-5-4-6-9-14)24-11-7-10-17(29-13-18(25)26)20(24)19(15)21(27)22(28)23-2/h4-11H,3,12-13H2,1-2H3,(H,23,28)(H,25,26).
What are the key properties of 2-[3-benzyl-2-ethyl-1-[2-(methylamino)-2-oxoacetyl]indolizin-8-yl]oxyacetic acid?
2-[3-benzyl-2-ethyl-1-[2-(methylamino)-2-oxoacetyl]indolizin-8-yl]oxyacetic acid has a molecular weight of 394.43 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzyl-2-ethyl-1-[2-(methylamino)-2-oxoacetyl]indolizin-8-yl]oxyacetic acid is sourced from PubChem (CID 10786795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).