ethyl 3-[3-(4-chlorobenzoyl)-7-propan-2-yl-1-(2,2,3,3-tetramethylcyclopropanecarbonyl)indolizin-2-yl]-2,2-dimethylpropanoate

C33H40ClNO4 — CID 58505762

IUPACethyl 3-[3-(4-chlorobenzoyl)-7-propan-2-yl-1-(2,2,3,3-tetramethylcyclopropanecarbonyl)indolizin-2-yl]-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)Cc1c(C(=O)C2C(C)(C)C2(C)C)c2cc(C(C)C)ccn2c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C33H40ClNO4/c1-10-39-30(38)31(4,5)18-23-25(28(37)29-32(6,7)33(29,8)9)24-17-21(19(2)3)15-16-35(24)26(23)27(36)20-11-13-22(34)14-12-20/h11-17,19,29H,10,18H2,1-9H3
InChIKeyDYEXLAHHLMBHIU-UHFFFAOYSA-N
MW550.14 g/mol
LogP7.94
Rot. Bonds9

About ethyl 3-[3-(4-chlorobenzoyl)-7-propan-2-yl-1-(2,2,3,3-tetramethylcyclopropanecarbonyl)indolizin-2-yl]-2,2-dimethylpropanoate

ethyl 3-[3-(4-chlorobenzoyl)-7-propan-2-yl-1-(2,2,3,3-tetramethylcyclopropanecarbonyl)indolizin-2-yl]-2,2-dimethylpropanoate (PubChem CID 58505762) has the molecular formula C33H40ClNO4 and a molecular weight of 550.14 g/mol. Its IUPAC name is ethyl 3-[3-(4-chlorobenzoyl)-7-propan-2-yl-1-(2,2,3,3-tetramethylcyclopropanecarbonyl)indolizin-2-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Nameethyl 3-[3-(4-chlorobenzoyl)-7-propan-2-yl-1-(2,2,3,3-tetramethylcyclopropanecarbonyl)indolizin-2-yl]-2,2-dimethylpropanoate
PubChem CID58505762
Molecular FormulaC33H40ClNO4
Molecular Weight550.14 g/mol
Exact Mass549.26
IUPAC Nameethyl 3-[3-(4-chlorobenzoyl)-7-propan-2-yl-1-(2,2,3,3-tetramethylcyclopropanecarbonyl)indolizin-2-yl]-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)Cc1c(C(=O)C2C(C)(C)C2(C)C)c2cc(C(C)C)ccn2c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C33H40ClNO4/c1-10-39-30(38)31(4,5)18-23-25(28(37)29-32(6,7)33(29,8)9)24-17-21(19(2)3)15-16-35(24)26(23)27(36)20-11-13-22(34)14-12-20/h11-17,19,29H,10,18H2,1-9H3
InChIKeyDYEXLAHHLMBHIU-UHFFFAOYSA-N
XLogP7.94
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.14
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(4-chlorobenzoyl)-1-(cyclohexanecarbonyl)-7-propan-2-ylindolizin-2-yl]-2,2-dimethylpropanoic acid
CID 58505736
3-[3-[(4-chlorophenyl)methyl]-1-(2,2-dimethylpropanoyl)-7-propan-2-ylindolizin-2-yl]-2,2-dimethylpropanoic acid
CID 58505809
2-[[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]methyl]-2-methylbutanoic acid
CID 58505739
ethyl 3-[3-(4-chlorobenzoyl)-1-(cyclobutylmethyl)-6-hydroxyindol-2-yl]-2,2-dimethylpropanoate
CID 156787266
sodium;3-[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-(quinolin-2-ylmethoxy)indolizin-2-yl]-2,2-dimethylpropanoic acid;2-(chloromethyl)quinoline;ethyl 3-[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-phenylmethoxyindolizin-2-yl]-2,2-dimethylpropanoate;ethyl 3-[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-(quinolin-2-ylmethoxy)indolizin-2-yl]-2,2-dimethylpropanoate;ethyl 3-[3-[(4-chlorophenyl)-hydroxymethylidene]-1-(2,2-dimethylpropanoyl)-7-oxoindolizin-2-yl]-2,2-dimethylpropanoate;methane;hydroxide
CID 162234305
ethyl 3-(4-chlorophenyl)-2-methyl-2-(4-propan-2-ylphenoxy)propanoate
CID 10713588
ethyl 7-benzyl-3-(4-chlorobenzoyl)-2-phenylindolizine-1-carboxylate
CID 51056238
ethyl 2-(4-chlorophenyl)-2,3-dimethylbutanoate
CID 117047943
triethyl (2R)-2-(4-chlorophenyl)propane-1,1,1-tricarboxylate
CID 11559746
ethyl 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-methoxyindol-2-yl]-2,2-dimethylpropanoate
CID 19935666
methyl 4-(3-ethoxy-2,2-dimethyl-3-oxopropyl)benzoate
CID 125467449
(4-aminophenyl)-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 66478608

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(4-chlorobenzoyl)-7-propan-2-yl-1-(2,2,3,3-tetramethylcyclopropanecarbonyl)indolizin-2-yl]-2,2-dimethylpropanoate?
The IUPAC name of ethyl 3-[3-(4-chlorobenzoyl)-7-propan-2-yl-1-(2,2,3,3-tetramethylcyclopropanecarbonyl)indolizin-2-yl]-2,2-dimethylpropanoate (CID 58505762) is ethyl 3-[3-(4-chlorobenzoyl)-7-propan-2-yl-1-(2,2,3,3-tetramethylcyclopropanecarbonyl)indolizin-2-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for ethyl 3-[3-(4-chlorobenzoyl)-7-propan-2-yl-1-(2,2,3,3-tetramethylcyclopropanecarbonyl)indolizin-2-yl]-2,2-dimethylpropanoate?
The canonical SMILES for ethyl 3-[3-(4-chlorobenzoyl)-7-propan-2-yl-1-(2,2,3,3-tetramethylcyclopropanecarbonyl)indolizin-2-yl]-2,2-dimethylpropanoate is CCOC(=O)C(C)(C)Cc1c(C(=O)C2C(C)(C)C2(C)C)c2cc(C(C)C)ccn2c1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-[3-(4-chlorobenzoyl)-7-propan-2-yl-1-(2,2,3,3-tetramethylcyclopropanecarbonyl)indolizin-2-yl]-2,2-dimethylpropanoate?
The InChIKey is DYEXLAHHLMBHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClNO4/c1-10-39-30(38)31(4,5)18-23-25(28(37)29-32(6,7)33(29,8)9)24-17-21(19(2)3)15-16-35(24)26(23)27(36)20-11-13-22(34)14-12-20/h11-17,19,29H,10,18H2,1-9H3.
What are the key properties of ethyl 3-[3-(4-chlorobenzoyl)-7-propan-2-yl-1-(2,2,3,3-tetramethylcyclopropanecarbonyl)indolizin-2-yl]-2,2-dimethylpropanoate?
ethyl 3-[3-(4-chlorobenzoyl)-7-propan-2-yl-1-(2,2,3,3-tetramethylcyclopropanecarbonyl)indolizin-2-yl]-2,2-dimethylpropanoate has a molecular weight of 550.14 g/mol, XLogP of 7.94, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(4-chlorobenzoyl)-7-propan-2-yl-1-(2,2,3,3-tetramethylcyclopropanecarbonyl)indolizin-2-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 58505762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).