2-[4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinylindol-2-yl]phenyl]-3,5-difluorophenoxy]-N-oxoacetamide

C37H20F4N4O4S — CID 170100273

IUPAC2-[4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinylindol-2-yl]phenyl]-3,5-difluorophenoxy]-N-oxoacetamide
SMILESN#Cc1cccc(C#N)c1-c1c(-c2cccc(-c3c(F)cc(OCC(=O)N=O)cc3F)c2)n(S(=O)c2ccc(C(F)F)cc2)c2ccccc12
InChIInChI=1S/C37H20F4N4O4S/c38-29-16-26(49-20-32(46)44-47)17-30(39)34(29)22-5-3-6-23(15-22)36-35(33-24(18-42)7-4-8-25(33)19-43)28-9-1-2-10-31(28)45(36)50(48)27-13-11-21(12-14-27)37(40)41/h1-17,37H,20H2
InChIKeySJLGXPPTFJRRNJ-UHFFFAOYSA-N
MW692.65 g/mol
LogP8.84
Rot. Bonds9

About 2-[4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinylindol-2-yl]phenyl]-3,5-difluorophenoxy]-N-oxoacetamide

2-[4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinylindol-2-yl]phenyl]-3,5-difluorophenoxy]-N-oxoacetamide (PubChem CID 170100273) has the molecular formula C37H20F4N4O4S and a molecular weight of 692.65 g/mol. Its IUPAC name is 2-[4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinylindol-2-yl]phenyl]-3,5-difluorophenoxy]-N-oxoacetamide.

Molecular Properties

Compound Name2-[4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinylindol-2-yl]phenyl]-3,5-difluorophenoxy]-N-oxoacetamide
PubChem CID170100273
Molecular FormulaC37H20F4N4O4S
Molecular Weight692.65 g/mol
Exact Mass692.11
IUPAC Name2-[4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinylindol-2-yl]phenyl]-3,5-difluorophenoxy]-N-oxoacetamide
SMILESN#Cc1cccc(C#N)c1-c1c(-c2cccc(-c3c(F)cc(OCC(=O)N=O)cc3F)c2)n(S(=O)c2ccc(C(F)F)cc2)c2ccccc12
InChIInChI=1S/C37H20F4N4O4S/c38-29-16-26(49-20-32(46)44-47)17-30(39)34(29)22-5-3-6-23(15-22)36-35(33-24(18-42)7-4-8-25(33)19-43)28-9-1-2-10-31(28)45(36)50(48)27-13-11-21(12-14-27)37(40)41/h1-17,37H,20H2
InChIKeySJLGXPPTFJRRNJ-UHFFFAOYSA-N
XLogP8.84
TPSA125.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.65
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinylindol-2-yl]phenyl]-3,5-difluorophenoxy]-N-oxoacetamide?
The IUPAC name of 2-[4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinylindol-2-yl]phenyl]-3,5-difluorophenoxy]-N-oxoacetamide (CID 170100273) is 2-[4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinylindol-2-yl]phenyl]-3,5-difluorophenoxy]-N-oxoacetamide.
What is the SMILES notation for 2-[4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinylindol-2-yl]phenyl]-3,5-difluorophenoxy]-N-oxoacetamide?
The canonical SMILES for 2-[4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinylindol-2-yl]phenyl]-3,5-difluorophenoxy]-N-oxoacetamide is N#Cc1cccc(C#N)c1-c1c(-c2cccc(-c3c(F)cc(OCC(=O)N=O)cc3F)c2)n(S(=O)c2ccc(C(F)F)cc2)c2ccccc12.
What is the InChIKey of 2-[4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinylindol-2-yl]phenyl]-3,5-difluorophenoxy]-N-oxoacetamide?
The InChIKey is SJLGXPPTFJRRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20F4N4O4S/c38-29-16-26(49-20-32(46)44-47)17-30(39)34(29)22-5-3-6-23(15-22)36-35(33-24(18-42)7-4-8-25(33)19-43)28-9-1-2-10-31(28)45(36)50(48)27-13-11-21(12-14-27)37(40)41/h1-17,37H,20H2.
What are the key properties of 2-[4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinylindol-2-yl]phenyl]-3,5-difluorophenoxy]-N-oxoacetamide?
2-[4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinylindol-2-yl]phenyl]-3,5-difluorophenoxy]-N-oxoacetamide has a molecular weight of 692.65 g/mol, XLogP of 8.84, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinylindol-2-yl]phenyl]-3,5-difluorophenoxy]-N-oxoacetamide is sourced from PubChem (CID 170100273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).