tert-butyl 3-[[3-[3-(2,2,2-trifluoroethylsulfonylamino)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate

C26H30F3N3O4S — CID 146816697

IUPACtert-butyl 3-[[3-[3-(2,2,2-trifluoroethylsulfonylamino)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CN2CCC(c3cccc(NS(=O)(=O)CC(F)(F)F)c3)C2)c2ccccc21
InChIInChI=1S/C26H30F3N3O4S/c1-25(2,3)36-24(33)32-16-20(22-9-4-5-10-23(22)32)15-31-12-11-19(14-31)18-7-6-8-21(13-18)30-37(34,35)17-26(27,28)29/h4-10,13,16,19,30H,11-12,14-15,17H2,1-3H3
InChIKeySBFUKFYIDIGBBP-UHFFFAOYSA-N
MW537.60 g/mol
LogP5.72
Rot. Bonds6

About tert-butyl 3-[[3-[3-(2,2,2-trifluoroethylsulfonylamino)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate

tert-butyl 3-[[3-[3-(2,2,2-trifluoroethylsulfonylamino)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate (PubChem CID 146816697) has the molecular formula C26H30F3N3O4S and a molecular weight of 537.60 g/mol. Its IUPAC name is tert-butyl 3-[[3-[3-(2,2,2-trifluoroethylsulfonylamino)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-[3-(2,2,2-trifluoroethylsulfonylamino)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate
PubChem CID146816697
Molecular FormulaC26H30F3N3O4S
Molecular Weight537.60 g/mol
Exact Mass537.19
IUPAC Nametert-butyl 3-[[3-[3-(2,2,2-trifluoroethylsulfonylamino)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CN2CCC(c3cccc(NS(=O)(=O)CC(F)(F)F)c3)C2)c2ccccc21
InChIInChI=1S/C26H30F3N3O4S/c1-25(2,3)36-24(33)32-16-20(22-9-4-5-10-23(22)32)15-31-12-11-19(14-31)18-7-6-8-21(13-18)30-37(34,35)17-26(27,28)29/h4-10,13,16,19,30H,11-12,14-15,17H2,1-3H3
InChIKeySBFUKFYIDIGBBP-UHFFFAOYSA-N
XLogP5.72
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.60
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-[3-(2,2,2-trifluoroethylsulfonylamino)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3-[3-(2,2,2-trifluoroethylsulfonylamino)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate (CID 146816697) is tert-butyl 3-[[3-[3-(2,2,2-trifluoroethylsulfonylamino)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-[3-(2,2,2-trifluoroethylsulfonylamino)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-[3-(2,2,2-trifluoroethylsulfonylamino)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(CN2CCC(c3cccc(NS(=O)(=O)CC(F)(F)F)c3)C2)c2ccccc21.
What is the InChIKey of tert-butyl 3-[[3-[3-(2,2,2-trifluoroethylsulfonylamino)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate?
The InChIKey is SBFUKFYIDIGBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3O4S/c1-25(2,3)36-24(33)32-16-20(22-9-4-5-10-23(22)32)15-31-12-11-19(14-31)18-7-6-8-21(13-18)30-37(34,35)17-26(27,28)29/h4-10,13,16,19,30H,11-12,14-15,17H2,1-3H3.
What are the key properties of tert-butyl 3-[[3-[3-(2,2,2-trifluoroethylsulfonylamino)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate?
tert-butyl 3-[[3-[3-(2,2,2-trifluoroethylsulfonylamino)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate has a molecular weight of 537.60 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-[3-(2,2,2-trifluoroethylsulfonylamino)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 146816697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).