2-[3-[(3-chlorophenyl)methyl]-2-ethyl-8-(2H-tetrazol-5-ylmethoxy)indolizin-1-yl]-2-oxoacetamide

C21H19ClN6O3 — CID 10531659

IUPAC2-[3-[(3-chlorophenyl)methyl]-2-ethyl-8-(2H-tetrazol-5-ylmethoxy)indolizin-1-yl]-2-oxoacetamide
SMILESCCc1c(C(=O)C(N)=O)c2c(OCc3nn[nH]n3)cccn2c1Cc1cccc(Cl)c1
InChIInChI=1S/C21H19ClN6O3/c1-2-14-15(10-12-5-3-6-13(22)9-12)28-8-4-7-16(31-11-17-24-26-27-25-17)19(28)18(14)20(29)21(23)30/h3-9H,2,10-11H2,1H3,(H2,23,30)(H,24,25,26,27)
InChIKeyLSVWPQNNKATYSR-UHFFFAOYSA-N
MW438.88 g/mol
LogP2.51
Rot. Bonds8

About 2-[3-[(3-chlorophenyl)methyl]-2-ethyl-8-(2H-tetrazol-5-ylmethoxy)indolizin-1-yl]-2-oxoacetamide

2-[3-[(3-chlorophenyl)methyl]-2-ethyl-8-(2H-tetrazol-5-ylmethoxy)indolizin-1-yl]-2-oxoacetamide (PubChem CID 10531659) has the molecular formula C21H19ClN6O3 and a molecular weight of 438.88 g/mol. Its IUPAC name is 2-[3-[(3-chlorophenyl)methyl]-2-ethyl-8-(2H-tetrazol-5-ylmethoxy)indolizin-1-yl]-2-oxoacetamide.

Molecular Properties

Compound Name2-[3-[(3-chlorophenyl)methyl]-2-ethyl-8-(2H-tetrazol-5-ylmethoxy)indolizin-1-yl]-2-oxoacetamide
PubChem CID10531659
Molecular FormulaC21H19ClN6O3
Molecular Weight438.88 g/mol
Exact Mass438.12
IUPAC Name2-[3-[(3-chlorophenyl)methyl]-2-ethyl-8-(2H-tetrazol-5-ylmethoxy)indolizin-1-yl]-2-oxoacetamide
SMILESCCc1c(C(=O)C(N)=O)c2c(OCc3nn[nH]n3)cccn2c1Cc1cccc(Cl)c1
InChIInChI=1S/C21H19ClN6O3/c1-2-14-15(10-12-5-3-6-13(22)9-12)28-8-4-7-16(31-11-17-24-26-27-25-17)19(28)18(14)20(29)21(23)30/h3-9H,2,10-11H2,1H3,(H2,23,30)(H,24,25,26,27)
InChIKeyLSVWPQNNKATYSR-UHFFFAOYSA-N
XLogP2.51
TPSA128.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.88
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-ethyl-3-(naphthalen-2-ylmethyl)-8-phenylmethoxyindolizin-1-yl]-2-oxoacetamide
CID 10576018
2-amino-1-[3-[(3-chlorophenyl)methyl]-8-(isocyanomethoxy)-2-methylindolizin-1-yl]ethanone
CID 59110225
methyl 2-(2-ethyl-1-oxamoyl-3-pentylindolizin-8-yl)oxyacetate
CID 10690818
2-oxopropyl 2-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetate
CID 18771215
5-chloro-2-(2H-tetrazol-5-ylmethoxy)benzoic acid
CID 154268180
2-(3,6-dibenzyl-7-ethyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid
CID 22449253
2-[3-(cyclopentylmethyl)-2-ethyl-8-phenylmethoxyindolizin-1-yl]-2-oxoacetyl chloride
CID 10669989
2-[3-(cycloheptylmethyl)-2-ethyl-8-phenylmethoxyindolizin-1-yl]-2-oxoacetyl chloride
CID 10766033
(1-methylcyclopentyl) 2-[2-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetyl]oxypropanoate
CID 18771217
4-(3-benzyl-2-ethyl-1-oxamoylindolizin-7-yl)oxybutanoic acid
CID 10740206
2-(6,7-dibenzyl-3-methyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid
CID 10139239
[8-[(3-chlorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]methanamine
CID 82056319

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-chlorophenyl)methyl]-2-ethyl-8-(2H-tetrazol-5-ylmethoxy)indolizin-1-yl]-2-oxoacetamide?
The IUPAC name of 2-[3-[(3-chlorophenyl)methyl]-2-ethyl-8-(2H-tetrazol-5-ylmethoxy)indolizin-1-yl]-2-oxoacetamide (CID 10531659) is 2-[3-[(3-chlorophenyl)methyl]-2-ethyl-8-(2H-tetrazol-5-ylmethoxy)indolizin-1-yl]-2-oxoacetamide.
What is the SMILES notation for 2-[3-[(3-chlorophenyl)methyl]-2-ethyl-8-(2H-tetrazol-5-ylmethoxy)indolizin-1-yl]-2-oxoacetamide?
The canonical SMILES for 2-[3-[(3-chlorophenyl)methyl]-2-ethyl-8-(2H-tetrazol-5-ylmethoxy)indolizin-1-yl]-2-oxoacetamide is CCc1c(C(=O)C(N)=O)c2c(OCc3nn[nH]n3)cccn2c1Cc1cccc(Cl)c1.
What is the InChIKey of 2-[3-[(3-chlorophenyl)methyl]-2-ethyl-8-(2H-tetrazol-5-ylmethoxy)indolizin-1-yl]-2-oxoacetamide?
The InChIKey is LSVWPQNNKATYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O3/c1-2-14-15(10-12-5-3-6-13(22)9-12)28-8-4-7-16(31-11-17-24-26-27-25-17)19(28)18(14)20(29)21(23)30/h3-9H,2,10-11H2,1H3,(H2,23,30)(H,24,25,26,27).
What are the key properties of 2-[3-[(3-chlorophenyl)methyl]-2-ethyl-8-(2H-tetrazol-5-ylmethoxy)indolizin-1-yl]-2-oxoacetamide?
2-[3-[(3-chlorophenyl)methyl]-2-ethyl-8-(2H-tetrazol-5-ylmethoxy)indolizin-1-yl]-2-oxoacetamide has a molecular weight of 438.88 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-chlorophenyl)methyl]-2-ethyl-8-(2H-tetrazol-5-ylmethoxy)indolizin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 10531659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).