(2R)-2-amino-2-(4-ethylsulfonylphenyl)ethanol;2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxamide;2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxylic acid;methane;methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxylate;hydrochloride

C98H97Cl5F12N6O13S2 — CID 157470882

IUPAC(2R)-2-amino-2-(4-ethylsulfonylphenyl)ethanol;2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxamide;2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxylic acid;methane;methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxylate;hydrochloride
SMILESC.C.CCS(=O)(=O)c1ccc([C@@H](N)CO)cc1.COC(=O)c1ccc2[nH]c(Cc3ccc(Cl)cc3C(F)(F)F)cc2c1.Cl.[2H]C([2H])([2H])C([2H])([2H])n1c(Cc2ccc(Cl)cc2C(F)(F)F)cc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cc3)ccc21.[2H]C([2H])([2H])C([2H])([2H])n1c(Cc2ccc(Cl)cc2C(F)(F)F)cc2cc(C(=O)O)ccc21.[2H]C([2H])([2H])C([2H])([2H])n1c(Cc2ccc(Cl)cc2C(F)(F)F)cc2cc(C(=O)OC)ccc21
InChIInChI=1S/C29H28ClF3N2O4S.C20H17ClF3NO2.C19H15ClF3NO2.C18H13ClF3NO2.C10H15NO3S.2CH4.ClH/c1-3-35-23(14-19-5-9-22(30)16-25(19)29(31,32)33)15-21-13-20(8-12-27(21)35)28(37)34-26(17-36)18-6-10-24(11-7-18)40(38,39)4-2;1-3-25-16(9-12-4-6-15(21)11-17(12)20(22,23)24)10-14-8-13(19(26)27-2)5-7-18(14)25;1-2-24-15(9-13-7-12(18(25)26)4-6-17(13)24)8-11-3-5-14(20)10-16(11)19(21,22)23;1-25-17(24)11-3-5-16-12(6-11)8-14(23-16)7-10-2-4-13(19)9-15(10)18(20,21)22;1-2-15(13,14)9-5-3-8(4-6-9)10(11)7-12;;;/h5-13,15-16,26,36H,3-4,14,17H2,1-2H3,(H,34,37);4-8,10-11H,3,9H2,1-2H3;3-7,9-10H,2,8H2,1H3,(H,25,26);2-6,8-9,23H,7H2,1H3;3-6,10,12H,2,7,11H2,1H3;2*1H4;1H/t26-;;;;10-;;;/m0...0.../s1/i2*1D3,3D2;1D3,2D2;;;;;
InChIKeyNAVIPCXTSSHLIJ-AXCLXUPYSA-N
MW2051.35 g/mol
LogP24.90
Rot. Bonds27

About (2R)-2-amino-2-(4-ethylsulfonylphenyl)ethanol;2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxamide;2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxylic acid;methane;methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxylate;hydrochloride

(2R)-2-amino-2-(4-ethylsulfonylphenyl)ethanol;2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxamide;2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxylic acid;methane;methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxylate;hydrochloride (PubChem CID 157470882) has the molecular formula C98H97Cl5F12N6O13S2 and a molecular weight of 2051.35 g/mol. Its IUPAC name is (2R)-2-amino-2-(4-ethylsulfonylphenyl)ethanol;2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxamide;2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxylic acid;methane;methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxylate;hydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-2-(4-ethylsulfonylphenyl)ethanol;2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxamide;2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxylic acid;methane;methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxylate;hydrochloride
PubChem CID157470882
Molecular FormulaC98H97Cl5F12N6O13S2
Molecular Weight2051.35 g/mol
Exact Mass2047.57
IUPAC Name(2R)-2-amino-2-(4-ethylsulfonylphenyl)ethanol;2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxamide;2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxylic acid;methane;methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxylate;hydrochloride
SMILESC.C.CCS(=O)(=O)c1ccc([C@@H](N)CO)cc1.COC(=O)c1ccc2[nH]c(Cc3ccc(Cl)cc3C(F)(F)F)cc2c1.Cl.[2H]C([2H])([2H])C([2H])([2H])n1c(Cc2ccc(Cl)cc2C(F)(F)F)cc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cc3)ccc21.[2H]C([2H])([2H])C([2H])([2H])n1c(Cc2ccc(Cl)cc2C(F)(F)F)cc2cc(C(=O)O)ccc21.[2H]C([2H])([2H])C([2H])([2H])n1c(Cc2ccc(Cl)cc2C(F)(F)F)cc2cc(C(=O)OC)ccc21
InChIInChI=1S/C29H28ClF3N2O4S.C20H17ClF3NO2.C19H15ClF3NO2.C18H13ClF3NO2.C10H15NO3S.2CH4.ClH/c1-3-35-23(14-19-5-9-22(30)16-25(19)29(31,32)33)15-21-13-20(8-12-27(21)35)28(37)34-26(17-36)18-6-10-24(11-7-18)40(38,39)4-2;1-3-25-16(9-12-4-6-15(21)11-17(12)20(22,23)24)10-14-8-13(19(26)27-2)5-7-18(14)25;1-2-24-15(9-13-7-12(18(25)26)4-6-17(13)24)8-11-3-5-14(20)10-16(11)19(21,22)23;1-25-17(24)11-3-5-16-12(6-11)8-14(23-16)7-10-2-4-13(19)9-15(10)18(20,21)22;1-2-15(13,14)9-5-3-8(4-6-9)10(11)7-12;;;/h5-13,15-16,26,36H,3-4,14,17H2,1-2H3,(H,34,37);4-8,10-11H,3,9H2,1-2H3;3-7,9-10H,2,8H2,1H3,(H,25,26);2-6,8-9,23H,7H2,1H3;3-6,10,12H,2,7,11H2,1H3;2*1H4;1H/t26-;;;;10-;;;/m0...0.../s1/i2*1D3,3D2;1D3,2D2;;;;;
InChIKeyNAVIPCXTSSHLIJ-AXCLXUPYSA-N
XLogP24.90
TPSA284.34 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002051.35
LogP ≤ 524.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze (2R)-2-amino-2-(4-ethylsulfonylphenyl)ethanol;2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxamide;2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxylic acid;methane;methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxylate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-(4-ethylsulfonylphenyl)ethanol;2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxamide;2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxylic acid;methane;methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxylate;hydrochloride?
The IUPAC name of (2R)-2-amino-2-(4-ethylsulfonylphenyl)ethanol;2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxamide;2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxylic acid;methane;methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxylate;hydrochloride (CID 157470882) is (2R)-2-amino-2-(4-ethylsulfonylphenyl)ethanol;2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxamide;2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxylic acid;methane;methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxylate;hydrochloride.
What is the SMILES notation for (2R)-2-amino-2-(4-ethylsulfonylphenyl)ethanol;2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxamide;2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxylic acid;methane;methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxylate;hydrochloride?
The canonical SMILES for (2R)-2-amino-2-(4-ethylsulfonylphenyl)ethanol;2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxamide;2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxylic acid;methane;methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxylate;hydrochloride is C.C.CCS(=O)(=O)c1ccc([C@@H](N)CO)cc1.COC(=O)c1ccc2[nH]c(Cc3ccc(Cl)cc3C(F)(F)F)cc2c1.Cl.[2H]C([2H])([2H])C([2H])([2H])n1c(Cc2ccc(Cl)cc2C(F)(F)F)cc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cc3)ccc21.[2H]C([2H])([2H])C([2H])([2H])n1c(Cc2ccc(Cl)cc2C(F)(F)F)cc2cc(C(=O)O)ccc21.[2H]C([2H])([2H])C([2H])([2H])n1c(Cc2ccc(Cl)cc2C(F)(F)F)cc2cc(C(=O)OC)ccc21.
What is the InChIKey of (2R)-2-amino-2-(4-ethylsulfonylphenyl)ethanol;2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxamide;2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxylic acid;methane;methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxylate;hydrochloride?
The InChIKey is NAVIPCXTSSHLIJ-AXCLXUPYSA-N. The full InChI is InChI=1S/C29H28ClF3N2O4S.C20H17ClF3NO2.C19H15ClF3NO2.C18H13ClF3NO2.C10H15NO3S.2CH4.ClH/c1-3-35-23(14-19-5-9-22(30)16-25(19)29(31,32)33)15-21-13-20(8-12-27(21)35)28(37)34-26(17-36)18-6-10-24(11-7-18)40(38,39)4-2;1-3-25-16(9-12-4-6-15(21)11-17(12)20(22,23)24)10-14-8-13(19(26)27-2)5-7-18(14)25;1-2-24-15(9-13-7-12(18(25)26)4-6-17(13)24)8-11-3-5-14(20)10-16(11)19(21,22)23;1-25-17(24)11-3-5-16-12(6-11)8-14(23-16)7-10-2-4-13(19)9-15(10)18(20,21)22;1-2-15(13,14)9-5-3-8(4-6-9)10(11)7-12;;;/h5-13,15-16,26,36H,3-4,14,17H2,1-2H3,(H,34,37);4-8,10-11H,3,9H2,1-2H3;3-7,9-10H,2,8H2,1H3,(H,25,26);2-6,8-9,23H,7H2,1H3;3-6,10,12H,2,7,11H2,1H3;2*1H4;1H/t26-;;;;10-;;;/m0...0.../s1/i2*1D3,3D2;1D3,2D2;;;;;.
What are the key properties of (2R)-2-amino-2-(4-ethylsulfonylphenyl)ethanol;2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxamide;2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxylic acid;methane;methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxylate;hydrochloride?
(2R)-2-amino-2-(4-ethylsulfonylphenyl)ethanol;2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxamide;2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxylic acid;methane;methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxylate;hydrochloride has a molecular weight of 2051.35 g/mol, XLogP of 24.90, 27 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-(4-ethylsulfonylphenyl)ethanol;2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxamide;2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxylic acid;methane;methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxylate;hydrochloride is sourced from PubChem (CID 157470882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).