7-(3,4-difluorophenyl)-1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindole

C21H17F2NO3S — CID 66757321

IUPAC7-(3,4-difluorophenyl)-1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindole
SMILESCOc1ccc(S(=O)(=O)N2CCc3cccc(-c4ccc(F)c(F)c4)c32)cc1
InChIInChI=1S/C21H17F2NO3S/c1-27-16-6-8-17(9-7-16)28(25,26)24-12-11-14-3-2-4-18(21(14)24)15-5-10-19(22)20(23)13-15/h2-10,13H,11-12H2,1H3
InChIKeyXMTBZIULKHYUFH-UHFFFAOYSA-N
MW401.43 g/mol
LogP4.39
Rot. Bonds4

About 7-(3,4-difluorophenyl)-1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindole

7-(3,4-difluorophenyl)-1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindole (PubChem CID 66757321) has the molecular formula C21H17F2NO3S and a molecular weight of 401.43 g/mol. Its IUPAC name is 7-(3,4-difluorophenyl)-1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindole.

Molecular Properties

Compound Name7-(3,4-difluorophenyl)-1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindole
PubChem CID66757321
Molecular FormulaC21H17F2NO3S
Molecular Weight401.43 g/mol
Exact Mass401.09
IUPAC Name7-(3,4-difluorophenyl)-1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindole
SMILESCOc1ccc(S(=O)(=O)N2CCc3cccc(-c4ccc(F)c(F)c4)c32)cc1
InChIInChI=1S/C21H17F2NO3S/c1-27-16-6-8-17(9-7-16)28(25,26)24-12-11-14-3-2-4-18(21(14)24)15-5-10-19(22)20(23)13-15/h2-10,13H,11-12H2,1H3
InChIKeyXMTBZIULKHYUFH-UHFFFAOYSA-N
XLogP4.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(3,4-difluorophenyl)-1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindole?
The IUPAC name of 7-(3,4-difluorophenyl)-1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindole (CID 66757321) is 7-(3,4-difluorophenyl)-1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindole.
What is the SMILES notation for 7-(3,4-difluorophenyl)-1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindole?
The canonical SMILES for 7-(3,4-difluorophenyl)-1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindole is COc1ccc(S(=O)(=O)N2CCc3cccc(-c4ccc(F)c(F)c4)c32)cc1.
What is the InChIKey of 7-(3,4-difluorophenyl)-1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindole?
The InChIKey is XMTBZIULKHYUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2NO3S/c1-27-16-6-8-17(9-7-16)28(25,26)24-12-11-14-3-2-4-18(21(14)24)15-5-10-19(22)20(23)13-15/h2-10,13H,11-12H2,1H3.
What are the key properties of 7-(3,4-difluorophenyl)-1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindole?
7-(3,4-difluorophenyl)-1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindole has a molecular weight of 401.43 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-difluorophenyl)-1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindole is sourced from PubChem (CID 66757321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).