2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]indol-1-yl]acetic acid;4,4,7-trifluoro-6-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]-2,3-dihydrothiochromene 1,1-dioxide;4,4,7-trifluoro-6-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]-1,1-dioxo-2,3-dihydrothiochromen-3-ol;4,4,7-trifluoro-6-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]thiochromene 1,1-dioxide

C78H60F16N4O11S4 — CID 157454393

IUPAC2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]indol-1-yl]acetic acid;4,4,7-trifluoro-6-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]-2,3-dihydrothiochromene 1,1-dioxide;4,4,7-trifluoro-6-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]-1,1-dioxo-2,3-dihydrothiochromen-3-ol;4,4,7-trifluoro-6-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]thiochromene 1,1-dioxide
SMILESCc1[nH]c2ccc(F)cc2c1Cc1cc2c(cc1F)S(=O)(=O)C=CC2(F)F.Cc1[nH]c2ccc(F)cc2c1Cc1cc2c(cc1F)S(=O)(=O)CC(O)C2(F)F.Cc1[nH]c2ccc(F)cc2c1Cc1cc2c(cc1F)S(=O)(=O)CCC2(F)F.Cc1c(Cc2cc3c(cc2F)S(=O)(=O)CCC3(F)F)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C21H17F4NO4S.C19H15F4NO3S.C19H15F4NO2S.C19H13F4NO2S/c1-11-14(15-8-13(22)2-3-18(15)26(11)10-20(27)28)6-12-7-16-19(9-17(12)23)31(29,30)5-4-21(16,24)25;1-9-12(13-6-11(20)2-3-16(13)24-9)4-10-5-14-17(7-15(10)21)28(26,27)8-18(25)19(14,22)23;2*1-10-13(14-8-12(20)2-3-17(14)24-10)6-11-7-15-18(9-16(11)21)27(25,26)5-4-19(15,22)23/h2-3,7-9H,4-6,10H2,1H3,(H,27,28);2-3,5-7,18,24-25H,4,8H2,1H3;2-3,7-9,24H,4-6H2,1H3;2-5,7-9,24H,6H2,1H3
InChIKeyBTEGMSWVXZWSJW-UHFFFAOYSA-N
MW1661.59 g/mol
LogP17.11
Rot. Bonds10

About 2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]indol-1-yl]acetic acid;4,4,7-trifluoro-6-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]-2,3-dihydrothiochromene 1,1-dioxide;4,4,7-trifluoro-6-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]-1,1-dioxo-2,3-dihydrothiochromen-3-ol;4,4,7-trifluoro-6-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]thiochromene 1,1-dioxide

2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]indol-1-yl]acetic acid;4,4,7-trifluoro-6-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]-2,3-dihydrothiochromene 1,1-dioxide;4,4,7-trifluoro-6-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]-1,1-dioxo-2,3-dihydrothiochromen-3-ol;4,4,7-trifluoro-6-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]thiochromene 1,1-dioxide (PubChem CID 157454393) has the molecular formula C78H60F16N4O11S4 and a molecular weight of 1661.59 g/mol. Its IUPAC name is 2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]indol-1-yl]acetic acid;4,4,7-trifluoro-6-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]-2,3-dihydrothiochromene 1,1-dioxide;4,4,7-trifluoro-6-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]-1,1-dioxo-2,3-dihydrothiochromen-3-ol;4,4,7-trifluoro-6-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]thiochromene 1,1-dioxide.

Molecular Properties

Compound Name2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]indol-1-yl]acetic acid;4,4,7-trifluoro-6-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]-2,3-dihydrothiochromene 1,1-dioxide;4,4,7-trifluoro-6-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]-1,1-dioxo-2,3-dihydrothiochromen-3-ol;4,4,7-trifluoro-6-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]thiochromene 1,1-dioxide
PubChem CID157454393
Molecular FormulaC78H60F16N4O11S4
Molecular Weight1661.59 g/mol
Exact Mass1660.29
IUPAC Name2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]indol-1-yl]acetic acid;4,4,7-trifluoro-6-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]-2,3-dihydrothiochromene 1,1-dioxide;4,4,7-trifluoro-6-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]-1,1-dioxo-2,3-dihydrothiochromen-3-ol;4,4,7-trifluoro-6-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]thiochromene 1,1-dioxide
SMILESCc1[nH]c2ccc(F)cc2c1Cc1cc2c(cc1F)S(=O)(=O)C=CC2(F)F.Cc1[nH]c2ccc(F)cc2c1Cc1cc2c(cc1F)S(=O)(=O)CC(O)C2(F)F.Cc1[nH]c2ccc(F)cc2c1Cc1cc2c(cc1F)S(=O)(=O)CCC2(F)F.Cc1c(Cc2cc3c(cc2F)S(=O)(=O)CCC3(F)F)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C21H17F4NO4S.C19H15F4NO3S.C19H15F4NO2S.C19H13F4NO2S/c1-11-14(15-8-13(22)2-3-18(15)26(11)10-20(27)28)6-12-7-16-19(9-17(12)23)31(29,30)5-4-21(16,24)25;1-9-12(13-6-11(20)2-3-16(13)24-9)4-10-5-14-17(7-15(10)21)28(26,27)8-18(25)19(14,22)23;2*1-10-13(14-8-12(20)2-3-17(14)24-10)6-11-7-15-18(9-16(11)21)27(25,26)5-4-19(15,22)23/h2-3,7-9H,4-6,10H2,1H3,(H,27,28);2-3,5-7,18,24-25H,4,8H2,1H3;2-3,7-9,24H,4-6H2,1H3;2-5,7-9,24H,6H2,1H3
InChIKeyBTEGMSWVXZWSJW-UHFFFAOYSA-N
XLogP17.11
TPSA246.39 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001661.59
LogP ≤ 517.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]indol-1-yl]acetic acid;4,4,7-trifluoro-6-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]-2,3-dihydrothiochromene 1,1-dioxide;4,4,7-trifluoro-6-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]-1,1-dioxo-2,3-dihydrothiochromen-3-ol;4,4,7-trifluoro-6-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]thiochromene 1,1-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]indol-1-yl]acetic acid;4,4,7-trifluoro-6-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]-2,3-dihydrothiochromene 1,1-dioxide;4,4,7-trifluoro-6-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]-1,1-dioxo-2,3-dihydrothiochromen-3-ol;4,4,7-trifluoro-6-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]thiochromene 1,1-dioxide?
The IUPAC name of 2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]indol-1-yl]acetic acid;4,4,7-trifluoro-6-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]-2,3-dihydrothiochromene 1,1-dioxide;4,4,7-trifluoro-6-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]-1,1-dioxo-2,3-dihydrothiochromen-3-ol;4,4,7-trifluoro-6-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]thiochromene 1,1-dioxide (CID 157454393) is 2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]indol-1-yl]acetic acid;4,4,7-trifluoro-6-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]-2,3-dihydrothiochromene 1,1-dioxide;4,4,7-trifluoro-6-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]-1,1-dioxo-2,3-dihydrothiochromen-3-ol;4,4,7-trifluoro-6-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]thiochromene 1,1-dioxide.
What is the SMILES notation for 2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]indol-1-yl]acetic acid;4,4,7-trifluoro-6-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]-2,3-dihydrothiochromene 1,1-dioxide;4,4,7-trifluoro-6-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]-1,1-dioxo-2,3-dihydrothiochromen-3-ol;4,4,7-trifluoro-6-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]thiochromene 1,1-dioxide?
The canonical SMILES for 2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]indol-1-yl]acetic acid;4,4,7-trifluoro-6-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]-2,3-dihydrothiochromene 1,1-dioxide;4,4,7-trifluoro-6-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]-1,1-dioxo-2,3-dihydrothiochromen-3-ol;4,4,7-trifluoro-6-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]thiochromene 1,1-dioxide is Cc1[nH]c2ccc(F)cc2c1Cc1cc2c(cc1F)S(=O)(=O)C=CC2(F)F.Cc1[nH]c2ccc(F)cc2c1Cc1cc2c(cc1F)S(=O)(=O)CC(O)C2(F)F.Cc1[nH]c2ccc(F)cc2c1Cc1cc2c(cc1F)S(=O)(=O)CCC2(F)F.Cc1c(Cc2cc3c(cc2F)S(=O)(=O)CCC3(F)F)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]indol-1-yl]acetic acid;4,4,7-trifluoro-6-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]-2,3-dihydrothiochromene 1,1-dioxide;4,4,7-trifluoro-6-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]-1,1-dioxo-2,3-dihydrothiochromen-3-ol;4,4,7-trifluoro-6-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]thiochromene 1,1-dioxide?
The InChIKey is BTEGMSWVXZWSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4NO4S.C19H15F4NO3S.C19H15F4NO2S.C19H13F4NO2S/c1-11-14(15-8-13(22)2-3-18(15)26(11)10-20(27)28)6-12-7-16-19(9-17(12)23)31(29,30)5-4-21(16,24)25;1-9-12(13-6-11(20)2-3-16(13)24-9)4-10-5-14-17(7-15(10)21)28(26,27)8-18(25)19(14,22)23;2*1-10-13(14-8-12(20)2-3-17(14)24-10)6-11-7-15-18(9-16(11)21)27(25,26)5-4-19(15,22)23/h2-3,7-9H,4-6,10H2,1H3,(H,27,28);2-3,5-7,18,24-25H,4,8H2,1H3;2-3,7-9,24H,4-6H2,1H3;2-5,7-9,24H,6H2,1H3.
What are the key properties of 2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]indol-1-yl]acetic acid;4,4,7-trifluoro-6-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]-2,3-dihydrothiochromene 1,1-dioxide;4,4,7-trifluoro-6-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]-1,1-dioxo-2,3-dihydrothiochromen-3-ol;4,4,7-trifluoro-6-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]thiochromene 1,1-dioxide?
2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]indol-1-yl]acetic acid;4,4,7-trifluoro-6-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]-2,3-dihydrothiochromene 1,1-dioxide;4,4,7-trifluoro-6-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]-1,1-dioxo-2,3-dihydrothiochromen-3-ol;4,4,7-trifluoro-6-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]thiochromene 1,1-dioxide has a molecular weight of 1661.59 g/mol, XLogP of 17.11, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-methyl-3-[(4,4,7-trifluoro-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methyl]indol-1-yl]acetic acid;4,4,7-trifluoro-6-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]-2,3-dihydrothiochromene 1,1-dioxide;4,4,7-trifluoro-6-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]-1,1-dioxo-2,3-dihydrothiochromen-3-ol;4,4,7-trifluoro-6-[(5-fluoro-2-methyl-1H-indol-3-yl)methyl]thiochromene 1,1-dioxide is sourced from PubChem (CID 157454393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).