2-[3-[[4,4-difluoro-1-oxo-7-(trifluoromethyl)-2,3-dihydrothiochromen-6-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid

C22H17F6NO3S — CID 138662620

About 2-[3-[[4,4-difluoro-1-oxo-7-(trifluoromethyl)-2,3-dihydrothiochromen-6-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid

2-[3-[[4,4-difluoro-1-oxo-7-(trifluoromethyl)-2,3-dihydrothiochromen-6-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid (PubChem CID 138662620) has the molecular formula C22H17F6NO3S and a molecular weight of 489.44 g/mol. Its IUPAC name is 2-[3-[[4,4-difluoro-1-oxo-7-(trifluoromethyl)-2,3-dihydrothiochromen-6-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[4,4-difluoro-1-oxo-7-(trifluoromethyl)-2,3-dihydrothiochromen-6-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
• PubChem CID: 138662620
• Molecular Formula: C22H17F6NO3S
• Molecular Weight: 489.44 g/mol
• Exact Mass: 489.08
• IUPAC Name: 2-[3-[[4,4-difluoro-1-oxo-7-(trifluoromethyl)-2,3-dihydrothiochromen-6-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
• SMILES: Cc1c(Cc2cc3c(cc2C(F)(F)F)S(=O)CCC3(F)F)c2cc(F)ccc2n1CC(=O)O
• InChI: InChI=1S/C22H17F6NO3S/c1-11-14(15-8-13(23)2-3-18(15)29(11)10-20(30)31)6-12-7-17-19(9-16(12)22(26,27)28)33(32)5-4-21(17,24)25/h2-3,7-9H,4-6,10H2,1H3,(H,30,31)
• InChIKey: XKOMNSINIFSPGC-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 59.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.44
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4,4-difluoro-1-oxo-7-(trifluoromethyl)-2,3-dihydrothiochromen-6-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?

The IUPAC name of 2-[3-[[4,4-difluoro-1-oxo-7-(trifluoromethyl)-2,3-dihydrothiochromen-6-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid (CID 138662620) is 2-[3-[[4,4-difluoro-1-oxo-7-(trifluoromethyl)-2,3-dihydrothiochromen-6-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid.

What is the SMILES notation for 2-[3-[[4,4-difluoro-1-oxo-7-(trifluoromethyl)-2,3-dihydrothiochromen-6-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?

The canonical SMILES for 2-[3-[[4,4-difluoro-1-oxo-7-(trifluoromethyl)-2,3-dihydrothiochromen-6-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid is Cc1c(Cc2cc3c(cc2C(F)(F)F)S(=O)CCC3(F)F)c2cc(F)ccc2n1CC(=O)O.

What is the InChIKey of 2-[3-[[4,4-difluoro-1-oxo-7-(trifluoromethyl)-2,3-dihydrothiochromen-6-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?

The InChIKey is XKOMNSINIFSPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F6NO3S/c1-11-14(15-8-13(23)2-3-18(15)29(11)10-20(30)31)6-12-7-17-19(9-16(12)22(26,27)28)33(32)5-4-21(17,24)25/h2-3,7-9H,4-6,10H2,1H3,(H,30,31).

What are the key properties of 2-[3-[[4,4-difluoro-1-oxo-7-(trifluoromethyl)-2,3-dihydrothiochromen-6-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?

2-[3-[[4,4-difluoro-1-oxo-7-(trifluoromethyl)-2,3-dihydrothiochromen-6-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid has a molecular weight of 489.44 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4,4-difluoro-1-oxo-7-(trifluoromethyl)-2,3-dihydrothiochromen-6-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 138662620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).