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

C32H33BrN2O5 — CID 58505778

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

3-[3-(3-bromobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 58505778) has the molecular formula C32H33BrN2O5 and a molecular weight of 605.53 g/mol. Its IUPAC name is 3-[3-(3-bromobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-(3-bromobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 58505778
• Molecular Formula: C32H33BrN2O5
• Molecular Weight: 605.53 g/mol
• Exact Mass: 604.16
• IUPAC Name: 3-[3-(3-bromobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid
• SMILES: Cc1cccc(COc2ccn3c(C(=O)c4cccc(Br)c4)c(CC(C)(C)C(=O)O)c(C(=O)C(C)(C)C)c3c2)n1
• InChI: InChI=1S/C32H33BrN2O5/c1-19-9-7-12-22(34-19)18-40-23-13-14-35-25(16-23)26(29(37)31(2,3)4)24(17-32(5,6)30(38)39)27(35)28(36)20-10-8-11-21(33)15-20/h7-16H,17-18H2,1-6H3,(H,38,39)
• InChIKey: XSOZUDWOKSXVTD-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 97.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.53
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[3-(3-bromobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid (CID 58505778) is 3-[3-(3-bromobenzoyl)-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-bromobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[3-(3-bromobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid is Cc1cccc(COc2ccn3c(C(=O)c4cccc(Br)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-bromobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid?

The InChIKey is XSOZUDWOKSXVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33BrN2O5/c1-19-9-7-12-22(34-19)18-40-23-13-14-35-25(16-23)26(29(37)31(2,3)4)24(17-32(5,6)30(38)39)27(35)28(36)20-10-8-11-21(33)15-20/h7-16H,17-18H2,1-6H3,(H,38,39).

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

3-[3-(3-bromobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 605.53 g/mol, XLogP of 7.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3-bromobenzoyl)-1-(2,2-dimethylpropanoyl)-7-[(6-methyl-2-pyridinyl)methoxy]indolizin-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 58505778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).