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

C24H25ClFNO2S — CID 10114504

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

2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-pentan-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (PubChem CID 10114504) has the molecular formula C24H25ClFNO2S and a molecular weight of 445.99 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-pentan-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-pentan-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
• PubChem CID: 10114504
• Molecular Formula: C24H25ClFNO2S
• Molecular Weight: 445.99 g/mol
• Exact Mass: 445.13
• IUPAC Name: 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-pentan-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
• SMILES: CCC(CC)c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O
• InChI: InChI=1S/C24H25ClFNO2S/c1-3-14(4-2)19-12-17(26)13-20-22(19)24(30-18-7-5-16(25)6-8-18)23-15(11-21(28)29)9-10-27(20)23/h5-8,12-15H,3-4,9-11H2,1-2H3,(H,28,29)
• InChIKey: FWHFLPISTGHEIJ-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 42.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.99
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-pentan-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (CID 10114504) is 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-pentan-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid.

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

The canonical SMILES for 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-pentan-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is CCC(CC)c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O.

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

The InChIKey is FWHFLPISTGHEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFNO2S/c1-3-14(4-2)19-12-17(26)13-20-22(19)24(30-18-7-5-16(25)6-8-18)23-15(11-21(28)29)9-10-27(20)23/h5-8,12-15H,3-4,9-11H2,1-2H3,(H,28,29).

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

2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-pentan-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid has a molecular weight of 445.99 g/mol, XLogP of 7.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-pentan-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is sourced from PubChem (CID 10114504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).