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

C27H31F3N2O4S — CID 158779545

IUPACtert-butyl 3-[[3-[3-(2,2,2-trifluoroethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CN2CCC(c3cccc(CS(=O)(=O)CC(F)(F)F)c3)C2)c2ccccc21
InChIInChI=1S/C27H31F3N2O4S/c1-26(2,3)36-25(33)32-16-22(23-9-4-5-10-24(23)32)15-31-12-11-21(14-31)20-8-6-7-19(13-20)17-37(34,35)18-27(28,29)30/h4-10,13,16,21H,11-12,14-15,17-18H2,1-3H3
InChIKeyVHUSGGLTESNPMZ-UHFFFAOYSA-N
MW536.62 g/mol
LogP5.89
Rot. Bonds6

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

tert-butyl 3-[[3-[3-(2,2,2-trifluoroethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate (PubChem CID 158779545) has the molecular formula C27H31F3N2O4S and a molecular weight of 536.62 g/mol. Its IUPAC name is tert-butyl 3-[[3-[3-(2,2,2-trifluoroethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-[3-(2,2,2-trifluoroethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate
PubChem CID158779545
Molecular FormulaC27H31F3N2O4S
Molecular Weight536.62 g/mol
Exact Mass536.20
IUPAC Nametert-butyl 3-[[3-[3-(2,2,2-trifluoroethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CN2CCC(c3cccc(CS(=O)(=O)CC(F)(F)F)c3)C2)c2ccccc21
InChIInChI=1S/C27H31F3N2O4S/c1-26(2,3)36-25(33)32-16-22(23-9-4-5-10-24(23)32)15-31-12-11-21(14-31)20-8-6-7-19(13-20)17-37(34,35)18-27(28,29)30/h4-10,13,16,21H,11-12,14-15,17-18H2,1-3H3
InChIKeyVHUSGGLTESNPMZ-UHFFFAOYSA-N
XLogP5.89
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.62
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[[3-[3-(2,2,2-trifluoroethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate with MolForge

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Related Compounds

2-((1-ethyl-1H-indol-3-yl)sulfonyl)-1-(indolin-1-yl)ethanone
CID 2053105
1-(indolin-1-yl)-2-((1-propyl-1H-indol-3-yl)sulfonyl)ethanone
CID 3243140
4-(1-Benzenesulfonyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester
CID 44388986
1-(2,3-Dihydroindol-1-yl)-2-(1-methylindol-3-yl)sulfonylethanone
CID 2157548
1-[3-[[(2R)-1-Methyl-2-pyrrolidinyl]methyl]-5-[(1E)-2-(phenylsulfonyl)ethenyl]-1H-indol-1-yl]ethanone
CID 11189397
2-((1-(3-fluorobenzyl)-1H-indol-3-yl)sulfonyl)-1-(indolin-1-yl)ethanone
CID 2053115
2-((1-(4-fluorobenzyl)-1H-indol-3-yl)sulfonyl)-1-(indolin-1-yl)ethanone
CID 2053124
N,N-diethyl-2-(3-((3-(trifluoromethyl)benzyl)sulfonyl)-1H-indol-1-yl)acetamide
CID 20902751
tert-butyl 6-fluoro-3-[(3R,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]indole-1-carboxylate
CID 11797197
tert-butyl 6-fluoro-3-[(3R,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-1-carboxylate
CID 10812822
Tert-butyl 3-[1,3-benzothiazol-2-ylsulfonyl(fluoro)methyl]indole-1-carboxylate
CID 135076274
Tert-butyl 5-(2-fluoro-3-methylphenyl)indole-1-carboxylate
CID 138963197

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-[3-(2,2,2-trifluoroethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3-[3-(2,2,2-trifluoroethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate (CID 158779545) is tert-butyl 3-[[3-[3-(2,2,2-trifluoroethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-[3-(2,2,2-trifluoroethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-[3-(2,2,2-trifluoroethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(CN2CCC(c3cccc(CS(=O)(=O)CC(F)(F)F)c3)C2)c2ccccc21.
What is the InChIKey of tert-butyl 3-[[3-[3-(2,2,2-trifluoroethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate?
The InChIKey is VHUSGGLTESNPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N2O4S/c1-26(2,3)36-25(33)32-16-22(23-9-4-5-10-24(23)32)15-31-12-11-21(14-31)20-8-6-7-19(13-20)17-37(34,35)18-27(28,29)30/h4-10,13,16,21H,11-12,14-15,17-18H2,1-3H3.
What are the key properties of tert-butyl 3-[[3-[3-(2,2,2-trifluoroethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate?
tert-butyl 3-[[3-[3-(2,2,2-trifluoroethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate has a molecular weight of 536.62 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 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-trifluoroethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 158779545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).