2-[4-(4-chlorobenzoyl)-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid

C21H17ClFNO5S — CID 10225819

About 2-[4-(4-chlorobenzoyl)-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid

2-[4-(4-chlorobenzoyl)-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (PubChem CID 10225819) has the molecular formula C21H17ClFNO5S and a molecular weight of 449.89 g/mol. Its IUPAC name is 2-[4-(4-chlorobenzoyl)-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(4-chlorobenzoyl)-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
• PubChem CID: 10225819
• Molecular Formula: C21H17ClFNO5S
• Molecular Weight: 449.89 g/mol
• Exact Mass: 449.05
• IUPAC Name: 2-[4-(4-chlorobenzoyl)-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
• SMILES: CS(=O)(=O)c1cc(F)cc2c1c(C(=O)c1ccc(Cl)cc1)c1n2CCC1CC(=O)O
• InChI: InChI=1S/C21H17ClFNO5S/c1-30(28,29)16-10-14(23)9-15-18(16)19(21(27)11-2-4-13(22)5-3-11)20-12(8-17(25)26)6-7-24(15)20/h2-5,9-10,12H,6-8H2,1H3,(H,25,26)
• InChIKey: JLMXPPJRQCIPMP-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 93.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.89
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorobenzoyl)-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?

The IUPAC name of 2-[4-(4-chlorobenzoyl)-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (CID 10225819) is 2-[4-(4-chlorobenzoyl)-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid.

What is the SMILES notation for 2-[4-(4-chlorobenzoyl)-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?

The canonical SMILES for 2-[4-(4-chlorobenzoyl)-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is CS(=O)(=O)c1cc(F)cc2c1c(C(=O)c1ccc(Cl)cc1)c1n2CCC1CC(=O)O.

What is the InChIKey of 2-[4-(4-chlorobenzoyl)-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?

The InChIKey is JLMXPPJRQCIPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFNO5S/c1-30(28,29)16-10-14(23)9-15-18(16)19(21(27)11-2-4-13(22)5-3-11)20-12(8-17(25)26)6-7-24(15)20/h2-5,9-10,12H,6-8H2,1H3,(H,25,26).

What are the key properties of 2-[4-(4-chlorobenzoyl)-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?

2-[4-(4-chlorobenzoyl)-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid has a molecular weight of 449.89 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-chlorobenzoyl)-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is sourced from PubChem (CID 10225819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).