2-[[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]methyl]-2-methylbutanoic acid

C33H35ClN2O5 — CID 58505739

IUPAC2-[[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]methyl]-2-methylbutanoic acid
SMILESCCC(C)(Cc1c(C(=O)C(C)(C)C)c2cc(OCc3cccc(C)n3)ccn2c1C(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C33H35ClN2O5/c1-7-33(6,31(39)40)18-25-27(30(38)32(3,4)5)26-17-24(41-19-23-10-8-9-20(2)35-23)15-16-36(26)28(25)29(37)21-11-13-22(34)14-12-21/h8-17H,7,18-19H2,1-6H3,(H,39,40)
InChIKeyCBKRXLRFJMAJHH-UHFFFAOYSA-N
MW575.11 g/mol
LogP7.38
Rot. Bonds10

About 2-[[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]methyl]-2-methylbutanoic acid

2-[[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]methyl]-2-methylbutanoic acid (PubChem CID 58505739) has the molecular formula C33H35ClN2O5 and a molecular weight of 575.11 g/mol. Its IUPAC name is 2-[[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]methyl]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]methyl]-2-methylbutanoic acid
PubChem CID58505739
Molecular FormulaC33H35ClN2O5
Molecular Weight575.11 g/mol
Exact Mass574.22
IUPAC Name2-[[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]methyl]-2-methylbutanoic acid
SMILESCCC(C)(Cc1c(C(=O)C(C)(C)C)c2cc(OCc3cccc(C)n3)ccn2c1C(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C33H35ClN2O5/c1-7-33(6,31(39)40)18-25-27(30(38)32(3,4)5)26-17-24(41-19-23-10-8-9-20(2)35-23)15-16-36(26)28(25)29(37)21-11-13-22(34)14-12-21/h8-17H,7,18-19H2,1-6H3,(H,39,40)
InChIKeyCBKRXLRFJMAJHH-UHFFFAOYSA-N
XLogP7.38
TPSA97.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.11
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(3,4-dichlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid
CID 58505606
3-[3-(3-bromobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid
CID 58505778
methyl 3-[1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]-3-[4-(trifluoromethyl)benzoyl]indolizin-2-yl]-2,2-dimethylpropanoate
CID 66989695
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
3-[3-(3,4-dichlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(4-methyl-1,3-thiazol-2-yl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid
CID 58505657
ethyl 2-[[3-(3,4-dichlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-phenylmethoxyindolizin-2-yl]methyl]pentanoate
CID 66989334
sodium;3-[1-(2,2-dimethylpropanoyl)-3-(4-pyridin-3-ylbenzoyl)-7-(pyridin-2-ylmethoxy)indolizin-2-yl]-2,2-dimethylpropanoic acid;ethyl 3-[3-(4-bromobenzoyl)-1-(2,2-dimethylpropanoyl)-7-(pyridin-2-ylmethoxy)indolizin-2-yl]-2,2-dimethylpropanoate;ethyl 3-[1-(2,2-dimethylpropanoyl)-3-(4-pyridin-3-ylbenzoyl)-7-(pyridin-2-ylmethoxy)indolizin-2-yl]-2,2-dimethylpropanoate;palladium;pyridin-3-ylboronic acid;tetrakis(triphenylphosphane);hydroxide
CID 159037278
ethyl 4-[(6-methyl-2-pyridinyl)methoxy]benzoate
CID 79267932
ethyl 3-[3-(4-chlorobenzoyl)-7-propan-2-yl-1-(2,2,3,3-tetramethylcyclopropanecarbonyl)indolizin-2-yl]-2,2-dimethylpropanoate
CID 58505762
3-[1-(4-chlorobenzoyl)-3-(2,2-dimethylpropanoyl)-6-[(2-methyl-1,3-thiazol-4-yl)methoxy]indolizin-2-yl]-2,2-dimethyl-N-methylsulfonylpropanamide
CID 58505625
(6-methyl-2-pyridinyl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate
CID 146132488
1-(3-chloro-4-fluorophenyl)-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone
CID 58505612

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]methyl]-2-methylbutanoic acid?
The IUPAC name of 2-[[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]methyl]-2-methylbutanoic acid (CID 58505739) is 2-[[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]methyl]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]methyl]-2-methylbutanoic acid?
The canonical SMILES for 2-[[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]methyl]-2-methylbutanoic acid is CCC(C)(Cc1c(C(=O)C(C)(C)C)c2cc(OCc3cccc(C)n3)ccn2c1C(=O)c1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-[[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]methyl]-2-methylbutanoic acid?
The InChIKey is CBKRXLRFJMAJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClN2O5/c1-7-33(6,31(39)40)18-25-27(30(38)32(3,4)5)26-17-24(41-19-23-10-8-9-20(2)35-23)15-16-36(26)28(25)29(37)21-11-13-22(34)14-12-21/h8-17H,7,18-19H2,1-6H3,(H,39,40).
What are the key properties of 2-[[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]methyl]-2-methylbutanoic acid?
2-[[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]methyl]-2-methylbutanoic acid has a molecular weight of 575.11 g/mol, XLogP of 7.38, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-chlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]methyl]-2-methylbutanoic acid is sourced from PubChem (CID 58505739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).