2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;methyl 2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetate

C43H38F6N2O8S2 — CID 158761375

About 2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;methyl 2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetate

2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;methyl 2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetate (PubChem CID 158761375) has the molecular formula C43H38F6N2O8S2 and a molecular weight of 888.90 g/mol. Its IUPAC name is 2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;methyl 2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetate.

Molecular Properties

• Compound Name: 2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;methyl 2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetate
• PubChem CID: 158761375
• Molecular Formula: C43H38F6N2O8S2
• Molecular Weight: 888.90 g/mol
• Exact Mass: 888.20
• IUPAC Name: 2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;methyl 2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetate
• SMILES: COC(=O)Cn1c(C)c(Cc2ccc3c(c2)C(F)(F)CCS3(=O)=O)c2cc(F)ccc21.Cc1c(Cc2ccc3c(c2)C(F)(F)CCS3(=O)=O)c2cc(F)ccc2n1CC(=O)O
• InChI: InChI=1S/C22H20F3NO4S.C21H18F3NO4S/c1-13-16(17-11-15(23)4-5-19(17)26(13)12-21(27)30-2)9-14-3-6-20-18(10-14)22(24,25)7-8-31(20,28)29;1-12-15(16-10-14(22)3-4-18(16)25(12)11-20(26)27)8-13-2-5-19-17(9-13)21(23,24)6-7-30(19,28)29/h3-6,10-11H,7-9,12H2,1-2H3;2-5,9-10H,6-8,11H2,1H3,(H,26,27)
• InChIKey: IOSGVXSSOHBITO-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 141.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.90
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;methyl 2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetate?

The IUPAC name of 2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;methyl 2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetate (CID 158761375) is 2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;methyl 2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetate.

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

The canonical SMILES for 2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;methyl 2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetate is COC(=O)Cn1c(C)c(Cc2ccc3c(c2)C(F)(F)CCS3(=O)=O)c2cc(F)ccc21.Cc1c(Cc2ccc3c(c2)C(F)(F)CCS3(=O)=O)c2cc(F)ccc2n1CC(=O)O.

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

The InChIKey is IOSGVXSSOHBITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO4S.C21H18F3NO4S/c1-13-16(17-11-15(23)4-5-19(17)26(13)12-21(27)30-2)9-14-3-6-20-18(10-14)22(24,25)7-8-31(20,28)29;1-12-15(16-10-14(22)3-4-18(16)25(12)11-20(26)27)8-13-2-5-19-17(9-13)21(23,24)6-7-30(19,28)29/h3-6,10-11H,7-9,12H2,1-2H3;2-5,9-10H,6-8,11H2,1H3,(H,26,27).

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

2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;methyl 2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetate has a molecular weight of 888.90 g/mol, XLogP of 8.16, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;methyl 2-[3-[(4,4-difluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetate is sourced from PubChem (CID 158761375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).