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

C53H62ClF6N5O8S2 — CID 162079725

IUPACtert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(2,2,2-trifluoroethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;2,2,2-trifluoroethanesulfonyl chloride
SMILESCC(C)(C)OC(=O)n1cc(CN2CCC(c3cccc(CS(=O)(=O)CC(F)(F)F)c3)C2)c2ccccc21.CC(C)(C)OC(=O)n1cc(CN2CCC(c3cccc(N)c3)C2)c2ccccc21.O=S(=O)(Cl)CC(F)(F)F
InChIInChI=1S/C27H31F3N2O4S.C24H29N3O2.C2H2ClF3O2S/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;1-24(2,3)29-23(28)27-16-19(21-9-4-5-10-22(21)27)15-26-12-11-18(14-26)17-7-6-8-20(25)13-17;3-9(7,8)1-2(4,5)6/h4-10,13,16,21H,11-12,14-15,17-18H2,1-3H3;4-10,13,16,18H,11-12,14-15,25H2,1-3H3;1H2
InChIKeyZCEGKZYXYWXTBX-UHFFFAOYSA-N
MW1110.68 g/mol
LogP12.00
Rot. Bonds10

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

tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(2,2,2-trifluoroethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;2,2,2-trifluoroethanesulfonyl chloride (PubChem CID 162079725) has the molecular formula C53H62ClF6N5O8S2 and a molecular weight of 1110.68 g/mol. Its IUPAC name is tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(2,2,2-trifluoroethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;2,2,2-trifluoroethanesulfonyl chloride.

Molecular Properties

Compound Nametert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(2,2,2-trifluoroethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;2,2,2-trifluoroethanesulfonyl chloride
PubChem CID162079725
Molecular FormulaC53H62ClF6N5O8S2
Molecular Weight1110.68 g/mol
Exact Mass1109.36
IUPAC Nametert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(2,2,2-trifluoroethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;2,2,2-trifluoroethanesulfonyl chloride
SMILESCC(C)(C)OC(=O)n1cc(CN2CCC(c3cccc(CS(=O)(=O)CC(F)(F)F)c3)C2)c2ccccc21.CC(C)(C)OC(=O)n1cc(CN2CCC(c3cccc(N)c3)C2)c2ccccc21.O=S(=O)(Cl)CC(F)(F)F
InChIInChI=1S/C27H31F3N2O4S.C24H29N3O2.C2H2ClF3O2S/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;1-24(2,3)29-23(28)27-16-19(21-9-4-5-10-22(21)27)15-26-12-11-18(14-26)17-7-6-8-20(25)13-17;3-9(7,8)1-2(4,5)6/h4-10,13,16,21H,11-12,14-15,17-18H2,1-3H3;4-10,13,16,18H,11-12,14-15,25H2,1-3H3;1H2
InChIKeyZCEGKZYXYWXTBX-UHFFFAOYSA-N
XLogP12.00
TPSA163.24 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001110.68
LogP ≤ 512.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 3-[[3-[3-(2,2,2-trifluoroethylsulfonylamino)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate
CID 146816697
tert-butyl 3-[[3-[3-(2,2,2-trifluoroethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;3-[[3-[3-(2,2,2-trifluoroethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]-1H-indole
CID 158779543
Tert-butyl 3-[1-(4-methylphenyl)sulfonyl-2-[1-[4-[4-[2-(4-methylphenyl)sulfonyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethyl]triazol-1-yl]butyl]triazol-4-yl]ethyl]indole-1-carboxylate
CID 101490580
Tert-butyl 3-[[3-[3-(2,2,2-trifluoroethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate
CID 158779545
2-[5-(benzenesulfonyl)-1-methylindol-3-yl]ethanamine;tert-butyl N-[2-[5-(benzenesulfonyl)-1-methylindol-3-yl]ethyl]carbamate;hydrochloride
CID 69828925
Tert-butyl 3-[[3-[3-(ethylsulfonylamino)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate
CID 155250792
Tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(methylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;methanesulfonyl chloride
CID 157202819
tert-butyl 3-[[3-[3-(methylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;3-[[3-[3-(methylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]-1H-indole
CID 157776715
2-fluoro-N-[1-[4-[(2S)-4-propan-2-ylsulfonylbutan-2-yl]phenyl]indol-5-yl]propanamide;1-[4-[(2S)-4-propan-2-ylsulfonylbutan-2-yl]phenyl]indol-5-amine
CID 157823186
tert-butyl (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-1-carboxylate;3-[(3R,4R)-4-(1H-indol-3-yl)-1-propan-2-ylsulfonylpyrrolidin-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;methane
CID 158005150
Tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;thiophene-2-sulfonyl chloride
CID 158936553
tert-butyl 3-[[3-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;3-[[3-[3-(thiophen-2-ylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]-1H-indole
CID 159106369

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(2,2,2-trifluoroethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;2,2,2-trifluoroethanesulfonyl chloride?
The IUPAC name of tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(2,2,2-trifluoroethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;2,2,2-trifluoroethanesulfonyl chloride (CID 162079725) is tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(2,2,2-trifluoroethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;2,2,2-trifluoroethanesulfonyl chloride.
What is the SMILES notation for tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(2,2,2-trifluoroethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;2,2,2-trifluoroethanesulfonyl chloride?
The canonical SMILES for tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(2,2,2-trifluoroethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;2,2,2-trifluoroethanesulfonyl chloride is CC(C)(C)OC(=O)n1cc(CN2CCC(c3cccc(CS(=O)(=O)CC(F)(F)F)c3)C2)c2ccccc21.CC(C)(C)OC(=O)n1cc(CN2CCC(c3cccc(N)c3)C2)c2ccccc21.O=S(=O)(Cl)CC(F)(F)F.
What is the InChIKey of tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(2,2,2-trifluoroethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;2,2,2-trifluoroethanesulfonyl chloride?
The InChIKey is ZCEGKZYXYWXTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N2O4S.C24H29N3O2.C2H2ClF3O2S/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;1-24(2,3)29-23(28)27-16-19(21-9-4-5-10-22(21)27)15-26-12-11-18(14-26)17-7-6-8-20(25)13-17;3-9(7,8)1-2(4,5)6/h4-10,13,16,21H,11-12,14-15,17-18H2,1-3H3;4-10,13,16,18H,11-12,14-15,25H2,1-3H3;1H2.
What are the key properties of tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(2,2,2-trifluoroethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;2,2,2-trifluoroethanesulfonyl chloride?
tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(2,2,2-trifluoroethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;2,2,2-trifluoroethanesulfonyl chloride has a molecular weight of 1110.68 g/mol, XLogP of 12.00, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-(3-aminophenyl)pyrrolidin-1-yl]methyl]indole-1-carboxylate;tert-butyl 3-[[3-[3-(2,2,2-trifluoroethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate;2,2,2-trifluoroethanesulfonyl chloride is sourced from PubChem (CID 162079725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).