3-[3-[(4-chlorophenyl)methyl]-1-(2,2-dimethylpropanoyl)-7-propan-2-ylindolizin-2-yl]-2,2-dimethylpropanoic acid

C28H34ClNO3 — CID 58505809

About 3-[3-[(4-chlorophenyl)methyl]-1-(2,2-dimethylpropanoyl)-7-propan-2-ylindolizin-2-yl]-2,2-dimethylpropanoic acid

3-[3-[(4-chlorophenyl)methyl]-1-(2,2-dimethylpropanoyl)-7-propan-2-ylindolizin-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 58505809) has the molecular formula C28H34ClNO3 and a molecular weight of 468.04 g/mol. Its IUPAC name is 3-[3-[(4-chlorophenyl)methyl]-1-(2,2-dimethylpropanoyl)-7-propan-2-ylindolizin-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(4-chlorophenyl)methyl]-1-(2,2-dimethylpropanoyl)-7-propan-2-ylindolizin-2-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 58505809
• Molecular Formula: C28H34ClNO3
• Molecular Weight: 468.04 g/mol
• Exact Mass: 467.22
• IUPAC Name: 3-[3-[(4-chlorophenyl)methyl]-1-(2,2-dimethylpropanoyl)-7-propan-2-ylindolizin-2-yl]-2,2-dimethylpropanoic acid
• SMILES: CC(C)c1ccn2c(Cc3ccc(Cl)cc3)c(CC(C)(C)C(=O)O)c(C(=O)C(C)(C)C)c2c1
• InChI: InChI=1S/C28H34ClNO3/c1-17(2)19-12-13-30-22(14-18-8-10-20(29)11-9-18)21(16-28(6,7)26(32)33)24(23(30)15-19)25(31)27(3,4)5/h8-13,15,17H,14,16H2,1-7H3,(H,32,33)
• InChIKey: NCFZDALZUWUEOG-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 58.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.04
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-chlorophenyl)methyl]-1-(2,2-dimethylpropanoyl)-7-propan-2-ylindolizin-2-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[3-[(4-chlorophenyl)methyl]-1-(2,2-dimethylpropanoyl)-7-propan-2-ylindolizin-2-yl]-2,2-dimethylpropanoic acid (CID 58505809) is 3-[3-[(4-chlorophenyl)methyl]-1-(2,2-dimethylpropanoyl)-7-propan-2-ylindolizin-2-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[3-[(4-chlorophenyl)methyl]-1-(2,2-dimethylpropanoyl)-7-propan-2-ylindolizin-2-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[3-[(4-chlorophenyl)methyl]-1-(2,2-dimethylpropanoyl)-7-propan-2-ylindolizin-2-yl]-2,2-dimethylpropanoic acid is CC(C)c1ccn2c(Cc3ccc(Cl)cc3)c(CC(C)(C)C(=O)O)c(C(=O)C(C)(C)C)c2c1.

What is the InChIKey of 3-[3-[(4-chlorophenyl)methyl]-1-(2,2-dimethylpropanoyl)-7-propan-2-ylindolizin-2-yl]-2,2-dimethylpropanoic acid?

The InChIKey is NCFZDALZUWUEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClNO3/c1-17(2)19-12-13-30-22(14-18-8-10-20(29)11-9-18)21(16-28(6,7)26(32)33)24(23(30)15-19)25(31)27(3,4)5/h8-13,15,17H,14,16H2,1-7H3,(H,32,33).

What are the key properties of 3-[3-[(4-chlorophenyl)methyl]-1-(2,2-dimethylpropanoyl)-7-propan-2-ylindolizin-2-yl]-2,2-dimethylpropanoic acid?

3-[3-[(4-chlorophenyl)methyl]-1-(2,2-dimethylpropanoyl)-7-propan-2-ylindolizin-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 468.04 g/mol, XLogP of 7.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(4-chlorophenyl)methyl]-1-(2,2-dimethylpropanoyl)-7-propan-2-ylindolizin-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 58505809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).