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

C49H54F6N4O6S2 — CID 158779543

IUPACtert-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
SMILESCC(C)(C)OC(=O)n1cc(CN2CCC(c3cccc(CS(=O)(=O)CC(F)(F)F)c3)C2)c2ccccc21.O=S(=O)(Cc1cccc(C2CCN(Cc3c[nH]c4ccccc34)C2)c1)CC(F)(F)F
InChIInChI=1S/C27H31F3N2O4S.C22H23F3N2O2S/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;23-22(24,25)15-30(28,29)14-16-4-3-5-17(10-16)18-8-9-27(12-18)13-19-11-26-21-7-2-1-6-20(19)21/h4-10,13,16,21H,11-12,14-15,17-18H2,1-3H3;1-7,10-11,18,26H,8-9,12-15H2
InChIKeyIQWXWOBASIUCOF-UHFFFAOYSA-N
MW973.11 g/mol
LogP10.53
Rot. Bonds12

About 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

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 (PubChem CID 158779543) has the molecular formula C49H54F6N4O6S2 and a molecular weight of 973.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID158779543
Molecular FormulaC49H54F6N4O6S2
Molecular Weight973.11 g/mol
Exact Mass972.34
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)n1cc(CN2CCC(c3cccc(CS(=O)(=O)CC(F)(F)F)c3)C2)c2ccccc21.O=S(=O)(Cc1cccc(C2CCN(Cc3c[nH]c4ccccc34)C2)c1)CC(F)(F)F
InChIInChI=1S/C27H31F3N2O4S.C22H23F3N2O2S/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;23-22(24,25)15-30(28,29)14-16-4-3-5-17(10-16)18-8-9-27(12-18)13-19-11-26-21-7-2-1-6-20(19)21/h4-10,13,16,21H,11-12,14-15,17-18H2,1-3H3;1-7,10-11,18,26H,8-9,12-15H2
InChIKeyIQWXWOBASIUCOF-UHFFFAOYSA-N
XLogP10.53
TPSA121.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.11
LogP ≤ 510.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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CID 162079725
Tert-butyl 3-[[3-[3-(2,2,2-trifluoroethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]indole-1-carboxylate
CID 158779545
5-[(E)-2-(benzenesulfonyl)ethenyl]-1-[2-(benzenesulfonyl)-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indole
CID 10147140
5-[2-(benzenesulfonyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole;5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole
CID 67074900
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CID 68756200
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5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;(4S)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one
CID 69866074
5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole;N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethanamine
CID 70976624
5-[2-(benzenesulfonyl)ethenyl]-1-[2-(benzenesulfonyl)-1-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indole
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tert-butyl N-ethyl-N-[4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexyl]carbamate;N-ethyl-4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexan-1-amine
CID 123607031

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;3-[[3-[3-(2,2,2-trifluoroethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]-1H-indole?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)n1cc(CN2CCC(c3cccc(CS(=O)(=O)CC(F)(F)F)c3)C2)c2ccccc21.O=S(=O)(Cc1cccc(C2CCN(Cc3c[nH]c4ccccc34)C2)c1)CC(F)(F)F.
What is the InChIKey of 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?
The InChIKey is IQWXWOBASIUCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N2O4S.C22H23F3N2O2S/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;23-22(24,25)15-30(28,29)14-16-4-3-5-17(10-16)18-8-9-27(12-18)13-19-11-26-21-7-2-1-6-20(19)21/h4-10,13,16,21H,11-12,14-15,17-18H2,1-3H3;1-7,10-11,18,26H,8-9,12-15H2.
What are the key properties of 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?
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 has a molecular weight of 973.11 g/mol, XLogP of 10.53, 12 rotatable bonds, 1 hydrogen bond donors, and 9 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;3-[[3-[3-(2,2,2-trifluoroethylsulfonylmethyl)phenyl]pyrrolidin-1-yl]methyl]-1H-indole is sourced from PubChem (CID 158779543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).