ethyl 4-[1-(3-aminobenzoyl)indolizin-3-yl]butanoate

C21H22N2O3 — CID 10904244

IUPACethyl 4-[1-(3-aminobenzoyl)indolizin-3-yl]butanoate
SMILESCCOC(=O)CCCc1cc(C(=O)c2cccc(N)c2)c2ccccn12
InChIInChI=1S/C21H22N2O3/c1-2-26-20(24)11-6-9-17-14-18(19-10-3-4-12-23(17)19)21(25)15-7-5-8-16(22)13-15/h3-5,7-8,10,12-14H,2,6,9,11,22H2,1H3
InChIKeySNJUYCKZFCNJKC-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.64
Rot. Bonds7

About ethyl 4-[1-(3-aminobenzoyl)indolizin-3-yl]butanoate

ethyl 4-[1-(3-aminobenzoyl)indolizin-3-yl]butanoate (PubChem CID 10904244) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is ethyl 4-[1-(3-aminobenzoyl)indolizin-3-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[1-(3-aminobenzoyl)indolizin-3-yl]butanoate
PubChem CID10904244
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Nameethyl 4-[1-(3-aminobenzoyl)indolizin-3-yl]butanoate
SMILESCCOC(=O)CCCc1cc(C(=O)c2cccc(N)c2)c2ccccn12
InChIInChI=1S/C21H22N2O3/c1-2-26-20(24)11-6-9-17-14-18(19-10-3-4-12-23(17)19)21(25)15-7-5-8-16(22)13-15/h3-5,7-8,10,12-14H,2,6,9,11,22H2,1H3
InChIKeySNJUYCKZFCNJKC-UHFFFAOYSA-N
XLogP3.64
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[1-[3-[(Z)-2-[4-(2-methylpropyl)phenyl]ethenyl]benzoyl]indolizin-3-yl]butanoate
CID 70278301
ethyl 4-[1-[3-[[1-(heptylamino)-1-oxopropan-2-yl]amino]benzoyl]indolizin-3-yl]butanoate
CID 19010763
ethyl 4-[1-[4-[5-[4-(2-methylpropyl)phenyl]pentan-2-yloxy]benzoyl]indolizin-3-yl]butanoate
CID 142638671
ethyl 4-[1-[4-[(1R)-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoate
CID 11124389
ethyl 4-[1-[4-[1-[4-(2-methylpropyl)phenyl]hexoxy]benzoyl]indolizin-3-yl]butanoate
CID 11071852
ethyl 4-[3-(3-aminobenzoyl)-4-propylpyrrol-1-yl]butanoate
CID 10688680
ethyl 4-(3-aminophenyl)butanoate
CID 66895353
ethyl 3-ethylindolizine-1-carboxylate
CID 3747254
ethyl 5-(3-aminophenyl)pentanoate
CID 11775691
ethyl 4-[4-[3-(butylamino)benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoate
CID 139750142
ethyl 4-[3-[(3-aminophenyl)methyl]indol-1-yl]butanoate
CID 19024740
ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate
CID 86073242

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(3-aminobenzoyl)indolizin-3-yl]butanoate?
The IUPAC name of ethyl 4-[1-(3-aminobenzoyl)indolizin-3-yl]butanoate (CID 10904244) is ethyl 4-[1-(3-aminobenzoyl)indolizin-3-yl]butanoate.
What is the SMILES notation for ethyl 4-[1-(3-aminobenzoyl)indolizin-3-yl]butanoate?
The canonical SMILES for ethyl 4-[1-(3-aminobenzoyl)indolizin-3-yl]butanoate is CCOC(=O)CCCc1cc(C(=O)c2cccc(N)c2)c2ccccn12.
What is the InChIKey of ethyl 4-[1-(3-aminobenzoyl)indolizin-3-yl]butanoate?
The InChIKey is SNJUYCKZFCNJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-2-26-20(24)11-6-9-17-14-18(19-10-3-4-12-23(17)19)21(25)15-7-5-8-16(22)13-15/h3-5,7-8,10,12-14H,2,6,9,11,22H2,1H3.
What are the key properties of ethyl 4-[1-(3-aminobenzoyl)indolizin-3-yl]butanoate?
ethyl 4-[1-(3-aminobenzoyl)indolizin-3-yl]butanoate has a molecular weight of 350.42 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(3-aminobenzoyl)indolizin-3-yl]butanoate is sourced from PubChem (CID 10904244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).