5,6-difluoro-3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-indole;1-[2-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]ethyl]pyrrolidin-2-one;6-fluoro-3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-indole

C45H44F4N10O5S2 — CID 118065473

IUPAC5,6-difluoro-3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-indole;1-[2-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]ethyl]pyrrolidin-2-one;6-fluoro-3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-indole
SMILESCS(=O)(=O)CCn1cc(-c2c[nH]c3cc(F)c(F)cc23)cn1.CS(=O)(=O)CCn1cc(-c2c[nH]c3cc(F)ccc23)cn1.O=C1CCCN1CCn1cc(-c2c[nH]c3cc(F)ccc23)cn1
InChIInChI=1S/C17H17FN4O.C14H13F2N3O2S.C14H14FN3O2S/c18-13-3-4-14-15(10-19-16(14)8-13)12-9-20-22(11-12)7-6-21-5-1-2-17(21)23;1-22(20,21)3-2-19-8-9(6-18-19)11-7-17-14-5-13(16)12(15)4-10(11)14;1-21(19,20)5-4-18-9-10(7-17-18)13-8-16-14-6-11(15)2-3-12(13)14/h3-4,8-11,19H,1-2,5-7H2;4-8,17H,2-3H2,1H3;2-3,6-9,16H,4-5H2,1H3
InChIKeyOJECOGHRWQGPPG-UHFFFAOYSA-N
MW945.04 g/mol
LogP7.36
Rot. Bonds12

About 5,6-difluoro-3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-indole;1-[2-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]ethyl]pyrrolidin-2-one;6-fluoro-3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-indole

5,6-difluoro-3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-indole;1-[2-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]ethyl]pyrrolidin-2-one;6-fluoro-3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-indole (PubChem CID 118065473) has the molecular formula C45H44F4N10O5S2 and a molecular weight of 945.04 g/mol. Its IUPAC name is 5,6-difluoro-3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-indole;1-[2-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]ethyl]pyrrolidin-2-one;6-fluoro-3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-indole.

Molecular Properties

Compound Name5,6-difluoro-3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-indole;1-[2-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]ethyl]pyrrolidin-2-one;6-fluoro-3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-indole
PubChem CID118065473
Molecular FormulaC45H44F4N10O5S2
Molecular Weight945.04 g/mol
Exact Mass944.29
IUPAC Name5,6-difluoro-3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-indole;1-[2-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]ethyl]pyrrolidin-2-one;6-fluoro-3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-indole
SMILESCS(=O)(=O)CCn1cc(-c2c[nH]c3cc(F)c(F)cc23)cn1.CS(=O)(=O)CCn1cc(-c2c[nH]c3cc(F)ccc23)cn1.O=C1CCCN1CCn1cc(-c2c[nH]c3cc(F)ccc23)cn1
InChIInChI=1S/C17H17FN4O.C14H13F2N3O2S.C14H14FN3O2S/c18-13-3-4-14-15(10-19-16(14)8-13)12-9-20-22(11-12)7-6-21-5-1-2-17(21)23;1-22(20,21)3-2-19-8-9(6-18-19)11-7-17-14-5-13(16)12(15)4-10(11)14;1-21(19,20)5-4-18-9-10(7-17-18)13-8-16-14-6-11(15)2-3-12(13)14/h3-4,8-11,19H,1-2,5-7H2;4-8,17H,2-3H2,1H3;2-3,6-9,16H,4-5H2,1H3
InChIKeyOJECOGHRWQGPPG-UHFFFAOYSA-N
XLogP7.36
TPSA189.42 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.04
LogP ≤ 57.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 5,6-difluoro-3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-indole;1-[2-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]ethyl]pyrrolidin-2-one;6-fluoro-3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-indole;1-[2-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]ethyl]pyrrolidin-2-one;6-fluoro-3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-indole?
The IUPAC name of 5,6-difluoro-3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-indole;1-[2-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]ethyl]pyrrolidin-2-one;6-fluoro-3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-indole (CID 118065473) is 5,6-difluoro-3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-indole;1-[2-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]ethyl]pyrrolidin-2-one;6-fluoro-3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-indole.
What is the SMILES notation for 5,6-difluoro-3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-indole;1-[2-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]ethyl]pyrrolidin-2-one;6-fluoro-3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-indole?
The canonical SMILES for 5,6-difluoro-3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-indole;1-[2-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]ethyl]pyrrolidin-2-one;6-fluoro-3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-indole is CS(=O)(=O)CCn1cc(-c2c[nH]c3cc(F)c(F)cc23)cn1.CS(=O)(=O)CCn1cc(-c2c[nH]c3cc(F)ccc23)cn1.O=C1CCCN1CCn1cc(-c2c[nH]c3cc(F)ccc23)cn1.
What is the InChIKey of 5,6-difluoro-3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-indole;1-[2-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]ethyl]pyrrolidin-2-one;6-fluoro-3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-indole?
The InChIKey is OJECOGHRWQGPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O.C14H13F2N3O2S.C14H14FN3O2S/c18-13-3-4-14-15(10-19-16(14)8-13)12-9-20-22(11-12)7-6-21-5-1-2-17(21)23;1-22(20,21)3-2-19-8-9(6-18-19)11-7-17-14-5-13(16)12(15)4-10(11)14;1-21(19,20)5-4-18-9-10(7-17-18)13-8-16-14-6-11(15)2-3-12(13)14/h3-4,8-11,19H,1-2,5-7H2;4-8,17H,2-3H2,1H3;2-3,6-9,16H,4-5H2,1H3.
What are the key properties of 5,6-difluoro-3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-indole;1-[2-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]ethyl]pyrrolidin-2-one;6-fluoro-3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-indole?
5,6-difluoro-3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-indole;1-[2-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]ethyl]pyrrolidin-2-one;6-fluoro-3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-indole has a molecular weight of 945.04 g/mol, XLogP of 7.36, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-indole;1-[2-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]ethyl]pyrrolidin-2-one;6-fluoro-3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-indole is sourced from PubChem (CID 118065473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).