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

C32H32Cl2N2O5 — CID 58505606

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

3-[3-(3,4-dichlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 58505606) has the molecular formula C32H32Cl2N2O5 and a molecular weight of 595.52 g/mol. Its IUPAC name is 3-[3-(3,4-dichlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-(3,4-dichlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 58505606
• Molecular Formula: C32H32Cl2N2O5
• Molecular Weight: 595.52 g/mol
• Exact Mass: 594.17
• IUPAC Name: 3-[3-(3,4-dichlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid
• SMILES: Cc1cccc(COc2ccn3c(C(=O)c4ccc(Cl)c(Cl)c4)c(CC(C)(C)C(=O)O)c(C(=O)C(C)(C)C)c3c2)n1
• InChI: InChI=1S/C32H32Cl2N2O5/c1-18-8-7-9-20(35-18)17-41-21-12-13-36-25(15-21)26(29(38)31(2,3)4)22(16-32(5,6)30(39)40)27(36)28(37)19-10-11-23(33)24(34)14-19/h7-15H,16-17H2,1-6H3,(H,39,40)
• InChIKey: UOVPWWSYDUCGQN-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 97.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.52
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dichlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[3-(3,4-dichlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid (CID 58505606) is 3-[3-(3,4-dichlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[3-(3,4-dichlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[3-(3,4-dichlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid is Cc1cccc(COc2ccn3c(C(=O)c4ccc(Cl)c(Cl)c4)c(CC(C)(C)C(=O)O)c(C(=O)C(C)(C)C)c3c2)n1.

What is the InChIKey of 3-[3-(3,4-dichlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid?

The InChIKey is UOVPWWSYDUCGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl2N2O5/c1-18-8-7-9-20(35-18)17-41-21-12-13-36-25(15-21)26(29(38)31(2,3)4)22(16-32(5,6)30(39)40)27(36)28(37)19-10-11-23(33)24(34)14-19/h7-15H,16-17H2,1-6H3,(H,39,40).

What are the key properties of 3-[3-(3,4-dichlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid?

3-[3-(3,4-dichlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 595.52 g/mol, XLogP of 7.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3,4-dichlorobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 58505606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).