2-[3-(cyclopentylmethyl)-2-ethyl-8-phenylmethoxyindolizin-1-yl]-2-oxoacetyl chloride

C25H26ClNO3 — CID 10669989

IUPAC2-[3-(cyclopentylmethyl)-2-ethyl-8-phenylmethoxyindolizin-1-yl]-2-oxoacetyl chloride
SMILESCCc1c(C(=O)C(=O)Cl)c2c(OCc3ccccc3)cccn2c1CC1CCCC1
InChIInChI=1S/C25H26ClNO3/c1-2-19-20(15-17-9-6-7-10-17)27-14-8-13-21(23(27)22(19)24(28)25(26)29)30-16-18-11-4-3-5-12-18/h3-5,8,11-14,17H,2,6-7,9-10,15-16H2,1H3
InChIKeyUARFHDDBOYUFLK-UHFFFAOYSA-N
MW423.94 g/mol
LogP5.76
Rot. Bonds8

About 2-[3-(cyclopentylmethyl)-2-ethyl-8-phenylmethoxyindolizin-1-yl]-2-oxoacetyl chloride

2-[3-(cyclopentylmethyl)-2-ethyl-8-phenylmethoxyindolizin-1-yl]-2-oxoacetyl chloride (PubChem CID 10669989) has the molecular formula C25H26ClNO3 and a molecular weight of 423.94 g/mol. Its IUPAC name is 2-[3-(cyclopentylmethyl)-2-ethyl-8-phenylmethoxyindolizin-1-yl]-2-oxoacetyl chloride.

Molecular Properties

Compound Name2-[3-(cyclopentylmethyl)-2-ethyl-8-phenylmethoxyindolizin-1-yl]-2-oxoacetyl chloride
PubChem CID10669989
Molecular FormulaC25H26ClNO3
Molecular Weight423.94 g/mol
Exact Mass423.16
IUPAC Name2-[3-(cyclopentylmethyl)-2-ethyl-8-phenylmethoxyindolizin-1-yl]-2-oxoacetyl chloride
SMILESCCc1c(C(=O)C(=O)Cl)c2c(OCc3ccccc3)cccn2c1CC1CCCC1
InChIInChI=1S/C25H26ClNO3/c1-2-19-20(15-17-9-6-7-10-17)27-14-8-13-21(23(27)22(19)24(28)25(26)29)30-16-18-11-4-3-5-12-18/h3-5,8,11-14,17H,2,6-7,9-10,15-16H2,1H3
InChIKeyUARFHDDBOYUFLK-UHFFFAOYSA-N
XLogP5.76
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.94
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(cycloheptylmethyl)-2-ethyl-8-phenylmethoxyindolizin-1-yl]-2-oxoacetyl chloride
CID 10766033
2-[2-ethyl-3-(naphthalen-2-ylmethyl)-8-phenylmethoxyindolizin-1-yl]-2-oxoacetamide
CID 10576018
4-(3-benzyl-2-ethyl-1-oxamoylindolizin-8-yl)oxybutanoic acid
CID 20592756
ethyl 3-benzyl-2-methyl-8-phenylmethoxyindolizine-1-carboxylate
CID 10644615
diethyl 8-phenylmethoxy-2-sulfanylindolizine-1,3-dicarboxylate
CID 10739702
ethyl 2-ethyl-3-(2-phenylbenzoyl)-8-phenylmethoxyindolizine-1-carboxylate
CID 10767818
2-oxopropyl 2-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetate
CID 18771215
ethyl 2-[(2-cyclohexyl-8-phenylmethoxyimidazo[1,2-a]pyridin-3-yl)amino]acetate
CID 3983892
2-[3-[(3-chlorophenyl)methyl]-2-ethyl-8-(2H-tetrazol-5-ylmethoxy)indolizin-1-yl]-2-oxoacetamide
CID 10531659
2-[(2-cyclohexyl-8-phenylmethoxyimidazo[1,2-a]pyridin-3-yl)amino]acetic acid
CID 22591926
3-chloro-2-ethyl-4-phenylmethoxybenzoic acid
CID 67182822
2-[2-ethyl-3-(2-phenylbenzoyl)-8-phenylmethoxyindolizin-1-yl]acetamide
CID 10624863

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclopentylmethyl)-2-ethyl-8-phenylmethoxyindolizin-1-yl]-2-oxoacetyl chloride?
The IUPAC name of 2-[3-(cyclopentylmethyl)-2-ethyl-8-phenylmethoxyindolizin-1-yl]-2-oxoacetyl chloride (CID 10669989) is 2-[3-(cyclopentylmethyl)-2-ethyl-8-phenylmethoxyindolizin-1-yl]-2-oxoacetyl chloride.
What is the SMILES notation for 2-[3-(cyclopentylmethyl)-2-ethyl-8-phenylmethoxyindolizin-1-yl]-2-oxoacetyl chloride?
The canonical SMILES for 2-[3-(cyclopentylmethyl)-2-ethyl-8-phenylmethoxyindolizin-1-yl]-2-oxoacetyl chloride is CCc1c(C(=O)C(=O)Cl)c2c(OCc3ccccc3)cccn2c1CC1CCCC1.
What is the InChIKey of 2-[3-(cyclopentylmethyl)-2-ethyl-8-phenylmethoxyindolizin-1-yl]-2-oxoacetyl chloride?
The InChIKey is UARFHDDBOYUFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO3/c1-2-19-20(15-17-9-6-7-10-17)27-14-8-13-21(23(27)22(19)24(28)25(26)29)30-16-18-11-4-3-5-12-18/h3-5,8,11-14,17H,2,6-7,9-10,15-16H2,1H3.
What are the key properties of 2-[3-(cyclopentylmethyl)-2-ethyl-8-phenylmethoxyindolizin-1-yl]-2-oxoacetyl chloride?
2-[3-(cyclopentylmethyl)-2-ethyl-8-phenylmethoxyindolizin-1-yl]-2-oxoacetyl chloride has a molecular weight of 423.94 g/mol, XLogP of 5.76, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclopentylmethyl)-2-ethyl-8-phenylmethoxyindolizin-1-yl]-2-oxoacetyl chloride is sourced from PubChem (CID 10669989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).