ethyl 3-(2-aminobenzoyl)-7-(pyridin-2-ylmethylcarbamoyl)indolizine-1-carboxylate

C25H22N4O4 — CID 71596706

IUPACethyl 3-(2-aminobenzoyl)-7-(pyridin-2-ylmethylcarbamoyl)indolizine-1-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccccc2N)n2ccc(C(=O)NCc3ccccn3)cc12
InChIInChI=1S/C25H22N4O4/c1-2-33-25(32)19-14-22(23(30)18-8-3-4-9-20(18)26)29-12-10-16(13-21(19)29)24(31)28-15-17-7-5-6-11-27-17/h3-14H,2,15,26H2,1H3,(H,28,31)
InChIKeyHKOQNDFRVRZDBK-UHFFFAOYSA-N
MW442.48 g/mol
LogP3.25
Rot. Bonds7

About ethyl 3-(2-aminobenzoyl)-7-(pyridin-2-ylmethylcarbamoyl)indolizine-1-carboxylate

ethyl 3-(2-aminobenzoyl)-7-(pyridin-2-ylmethylcarbamoyl)indolizine-1-carboxylate (PubChem CID 71596706) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is ethyl 3-(2-aminobenzoyl)-7-(pyridin-2-ylmethylcarbamoyl)indolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-aminobenzoyl)-7-(pyridin-2-ylmethylcarbamoyl)indolizine-1-carboxylate
PubChem CID71596706
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC Nameethyl 3-(2-aminobenzoyl)-7-(pyridin-2-ylmethylcarbamoyl)indolizine-1-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccccc2N)n2ccc(C(=O)NCc3ccccn3)cc12
InChIInChI=1S/C25H22N4O4/c1-2-33-25(32)19-14-22(23(30)18-8-3-4-9-20(18)26)29-12-10-16(13-21(19)29)24(31)28-15-17-7-5-6-11-27-17/h3-14H,2,15,26H2,1H3,(H,28,31)
InChIKeyHKOQNDFRVRZDBK-UHFFFAOYSA-N
XLogP3.25
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze ethyl 3-(2-aminobenzoyl)-7-(pyridin-2-ylmethylcarbamoyl)indolizine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-aminobenzoyl)-7-(pyridin-2-ylmethylcarbamoyl)indolizine-1-carboxylate?
The IUPAC name of ethyl 3-(2-aminobenzoyl)-7-(pyridin-2-ylmethylcarbamoyl)indolizine-1-carboxylate (CID 71596706) is ethyl 3-(2-aminobenzoyl)-7-(pyridin-2-ylmethylcarbamoyl)indolizine-1-carboxylate.
What is the SMILES notation for ethyl 3-(2-aminobenzoyl)-7-(pyridin-2-ylmethylcarbamoyl)indolizine-1-carboxylate?
The canonical SMILES for ethyl 3-(2-aminobenzoyl)-7-(pyridin-2-ylmethylcarbamoyl)indolizine-1-carboxylate is CCOC(=O)c1cc(C(=O)c2ccccc2N)n2ccc(C(=O)NCc3ccccn3)cc12.
What is the InChIKey of ethyl 3-(2-aminobenzoyl)-7-(pyridin-2-ylmethylcarbamoyl)indolizine-1-carboxylate?
The InChIKey is HKOQNDFRVRZDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-2-33-25(32)19-14-22(23(30)18-8-3-4-9-20(18)26)29-12-10-16(13-21(19)29)24(31)28-15-17-7-5-6-11-27-17/h3-14H,2,15,26H2,1H3,(H,28,31).
What are the key properties of ethyl 3-(2-aminobenzoyl)-7-(pyridin-2-ylmethylcarbamoyl)indolizine-1-carboxylate?
ethyl 3-(2-aminobenzoyl)-7-(pyridin-2-ylmethylcarbamoyl)indolizine-1-carboxylate has a molecular weight of 442.48 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-aminobenzoyl)-7-(pyridin-2-ylmethylcarbamoyl)indolizine-1-carboxylate is sourced from PubChem (CID 71596706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).