tert-butyl N-[3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]-N-methylcarbamate

C28H25F2N3O2S — CID 66842172

IUPACtert-butyl N-[3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccc2c(Sc3ccccc3C#N)cn(Cc3cc(F)cc(F)c3)c2c1
InChIInChI=1S/C28H25F2N3O2S/c1-28(2,3)35-27(34)32(4)22-9-10-23-24(14-22)33(16-18-11-20(29)13-21(30)12-18)17-26(23)36-25-8-6-5-7-19(25)15-31/h5-14,17H,16H2,1-4H3
InChIKeyUTHWGLJXCWKFBP-UHFFFAOYSA-N
MW505.59 g/mol
LogP7.36
Rot. Bonds5

About tert-butyl N-[3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]-N-methylcarbamate

tert-butyl N-[3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]-N-methylcarbamate (PubChem CID 66842172) has the molecular formula C28H25F2N3O2S and a molecular weight of 505.59 g/mol. Its IUPAC name is tert-butyl N-[3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]-N-methylcarbamate
PubChem CID66842172
Molecular FormulaC28H25F2N3O2S
Molecular Weight505.59 g/mol
Exact Mass505.16
IUPAC Nametert-butyl N-[3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccc2c(Sc3ccccc3C#N)cn(Cc3cc(F)cc(F)c3)c2c1
InChIInChI=1S/C28H25F2N3O2S/c1-28(2,3)35-27(34)32(4)22-9-10-23-24(14-22)33(16-18-11-20(29)13-21(30)12-18)17-26(23)36-25-8-6-5-7-19(25)15-31/h5-14,17H,16H2,1-4H3
InChIKeyUTHWGLJXCWKFBP-UHFFFAOYSA-N
XLogP7.36
TPSA58.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.59
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]-N-methylcarbamate (CID 66842172) is tert-butyl N-[3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1ccc2c(Sc3ccccc3C#N)cn(Cc3cc(F)cc(F)c3)c2c1.
What is the InChIKey of tert-butyl N-[3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]-N-methylcarbamate?
The InChIKey is UTHWGLJXCWKFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N3O2S/c1-28(2,3)35-27(34)32(4)22-9-10-23-24(14-22)33(16-18-11-20(29)13-21(30)12-18)17-26(23)36-25-8-6-5-7-19(25)15-31/h5-14,17H,16H2,1-4H3.
What are the key properties of tert-butyl N-[3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]-N-methylcarbamate?
tert-butyl N-[3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]-N-methylcarbamate has a molecular weight of 505.59 g/mol, XLogP of 7.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]-N-methylcarbamate is sourced from PubChem (CID 66842172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).