2-amino-2-(4-ethylsulfonylphenyl)ethanol;1-(bromomethyl)-2-(trifluoromethyl)benzene;methyl 1H-indole-5-carboxylate;methyl 1-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate;methyl 2-[[2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;1-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylic acid

C87H82BrF12N5O11S — CID 158511376

IUPAC2-amino-2-(4-ethylsulfonylphenyl)ethanol;1-(bromomethyl)-2-(trifluoromethyl)benzene;methyl 1H-indole-5-carboxylate;methyl 1-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate;methyl 2-[[2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;1-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylic acid
SMILESCC(C)n1c(Cc2ccccc2C(F)(F)F)cc2cc(C(=O)O)ccc21.CCS(=O)(=O)c1ccc(C(N)CO)cc1.COC(=O)c1ccc2[nH]c(Cc3ccccc3C(F)(F)F)cc2c1.COC(=O)c1ccc2[nH]ccc2c1.COC(=O)c1ccc2c(c1)cc(Cc1ccccc1C(F)(F)F)n2C(C)C.FC(F)(F)c1ccccc1CBr
InChIInChI=1S/C21H20F3NO2.C20H18F3NO2.C18H14F3NO2.C10H15NO3S.C10H9NO2.C8H6BrF3/c1-13(2)25-17(11-14-6-4-5-7-18(14)21(22,23)24)12-16-10-15(20(26)27-3)8-9-19(16)25;1-12(2)24-16(10-13-5-3-4-6-17(13)20(21,22)23)11-15-9-14(19(25)26)7-8-18(15)24;1-24-17(23)12-6-7-16-13(8-12)10-14(22-16)9-11-4-2-3-5-15(11)18(19,20)21;1-2-15(13,14)9-5-3-8(4-6-9)10(11)7-12;1-13-10(12)8-2-3-9-7(6-8)4-5-11-9;9-5-6-3-1-2-4-7(6)8(10,11)12/h4-10,12-13H,11H2,1-3H3;3-9,11-12H,10H2,1-2H3,(H,25,26);2-8,10,22H,9H2,1H3;3-6,10,12H,2,7,11H2,1H3;2-6,11H,1H3;1-4H,5H2
InChIKeyHLCFSJWCMONUES-UHFFFAOYSA-N
MW1713.58 g/mol
LogP21.74
Rot. Bonds17

About 2-amino-2-(4-ethylsulfonylphenyl)ethanol;1-(bromomethyl)-2-(trifluoromethyl)benzene;methyl 1H-indole-5-carboxylate;methyl 1-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate;methyl 2-[[2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;1-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylic acid

2-amino-2-(4-ethylsulfonylphenyl)ethanol;1-(bromomethyl)-2-(trifluoromethyl)benzene;methyl 1H-indole-5-carboxylate;methyl 1-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate;methyl 2-[[2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;1-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylic acid (PubChem CID 158511376) has the molecular formula C87H82BrF12N5O11S and a molecular weight of 1713.58 g/mol. Its IUPAC name is 2-amino-2-(4-ethylsulfonylphenyl)ethanol;1-(bromomethyl)-2-(trifluoromethyl)benzene;methyl 1H-indole-5-carboxylate;methyl 1-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate;methyl 2-[[2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;1-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name2-amino-2-(4-ethylsulfonylphenyl)ethanol;1-(bromomethyl)-2-(trifluoromethyl)benzene;methyl 1H-indole-5-carboxylate;methyl 1-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate;methyl 2-[[2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;1-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylic acid
PubChem CID158511376
Molecular FormulaC87H82BrF12N5O11S
Molecular Weight1713.58 g/mol
Exact Mass1711.47
IUPAC Name2-amino-2-(4-ethylsulfonylphenyl)ethanol;1-(bromomethyl)-2-(trifluoromethyl)benzene;methyl 1H-indole-5-carboxylate;methyl 1-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate;methyl 2-[[2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;1-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylic acid
SMILESCC(C)n1c(Cc2ccccc2C(F)(F)F)cc2cc(C(=O)O)ccc21.CCS(=O)(=O)c1ccc(C(N)CO)cc1.COC(=O)c1ccc2[nH]c(Cc3ccccc3C(F)(F)F)cc2c1.COC(=O)c1ccc2[nH]ccc2c1.COC(=O)c1ccc2c(c1)cc(Cc1ccccc1C(F)(F)F)n2C(C)C.FC(F)(F)c1ccccc1CBr
InChIInChI=1S/C21H20F3NO2.C20H18F3NO2.C18H14F3NO2.C10H15NO3S.C10H9NO2.C8H6BrF3/c1-13(2)25-17(11-14-6-4-5-7-18(14)21(22,23)24)12-16-10-15(20(26)27-3)8-9-19(16)25;1-12(2)24-16(10-13-5-3-4-6-17(13)20(21,22)23)11-15-9-14(19(25)26)7-8-18(15)24;1-24-17(23)12-6-7-16-13(8-12)10-14(22-16)9-11-4-2-3-5-15(11)18(19,20)21;1-2-15(13,14)9-5-3-8(4-6-9)10(11)7-12;1-13-10(12)8-2-3-9-7(6-8)4-5-11-9;9-5-6-3-1-2-4-7(6)8(10,11)12/h4-10,12-13H,11H2,1-3H3;3-9,11-12H,10H2,1-2H3,(H,25,26);2-8,10,22H,9H2,1H3;3-6,10,12H,2,7,11H2,1H3;2-6,11H,1H3;1-4H,5H2
InChIKeyHLCFSJWCMONUES-UHFFFAOYSA-N
XLogP21.74
TPSA238.03 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001713.58
LogP ≤ 521.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-amino-2-(4-ethylsulfonylphenyl)ethanol;1-(bromomethyl)-2-(trifluoromethyl)benzene;methyl 1H-indole-5-carboxylate;methyl 1-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate;methyl 2-[[2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;1-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(4-ethylsulfonylphenyl)ethanol;1-(bromomethyl)-2-(trifluoromethyl)benzene;methyl 1H-indole-5-carboxylate;methyl 1-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate;methyl 2-[[2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;1-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylic acid?
The IUPAC name of 2-amino-2-(4-ethylsulfonylphenyl)ethanol;1-(bromomethyl)-2-(trifluoromethyl)benzene;methyl 1H-indole-5-carboxylate;methyl 1-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate;methyl 2-[[2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;1-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylic acid (CID 158511376) is 2-amino-2-(4-ethylsulfonylphenyl)ethanol;1-(bromomethyl)-2-(trifluoromethyl)benzene;methyl 1H-indole-5-carboxylate;methyl 1-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate;methyl 2-[[2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;1-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylic acid.
What is the SMILES notation for 2-amino-2-(4-ethylsulfonylphenyl)ethanol;1-(bromomethyl)-2-(trifluoromethyl)benzene;methyl 1H-indole-5-carboxylate;methyl 1-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate;methyl 2-[[2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;1-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylic acid?
The canonical SMILES for 2-amino-2-(4-ethylsulfonylphenyl)ethanol;1-(bromomethyl)-2-(trifluoromethyl)benzene;methyl 1H-indole-5-carboxylate;methyl 1-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate;methyl 2-[[2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;1-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylic acid is CC(C)n1c(Cc2ccccc2C(F)(F)F)cc2cc(C(=O)O)ccc21.CCS(=O)(=O)c1ccc(C(N)CO)cc1.COC(=O)c1ccc2[nH]c(Cc3ccccc3C(F)(F)F)cc2c1.COC(=O)c1ccc2[nH]ccc2c1.COC(=O)c1ccc2c(c1)cc(Cc1ccccc1C(F)(F)F)n2C(C)C.FC(F)(F)c1ccccc1CBr.
What is the InChIKey of 2-amino-2-(4-ethylsulfonylphenyl)ethanol;1-(bromomethyl)-2-(trifluoromethyl)benzene;methyl 1H-indole-5-carboxylate;methyl 1-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate;methyl 2-[[2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;1-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylic acid?
The InChIKey is HLCFSJWCMONUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO2.C20H18F3NO2.C18H14F3NO2.C10H15NO3S.C10H9NO2.C8H6BrF3/c1-13(2)25-17(11-14-6-4-5-7-18(14)21(22,23)24)12-16-10-15(20(26)27-3)8-9-19(16)25;1-12(2)24-16(10-13-5-3-4-6-17(13)20(21,22)23)11-15-9-14(19(25)26)7-8-18(15)24;1-24-17(23)12-6-7-16-13(8-12)10-14(22-16)9-11-4-2-3-5-15(11)18(19,20)21;1-2-15(13,14)9-5-3-8(4-6-9)10(11)7-12;1-13-10(12)8-2-3-9-7(6-8)4-5-11-9;9-5-6-3-1-2-4-7(6)8(10,11)12/h4-10,12-13H,11H2,1-3H3;3-9,11-12H,10H2,1-2H3,(H,25,26);2-8,10,22H,9H2,1H3;3-6,10,12H,2,7,11H2,1H3;2-6,11H,1H3;1-4H,5H2.
What are the key properties of 2-amino-2-(4-ethylsulfonylphenyl)ethanol;1-(bromomethyl)-2-(trifluoromethyl)benzene;methyl 1H-indole-5-carboxylate;methyl 1-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate;methyl 2-[[2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;1-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylic acid?
2-amino-2-(4-ethylsulfonylphenyl)ethanol;1-(bromomethyl)-2-(trifluoromethyl)benzene;methyl 1H-indole-5-carboxylate;methyl 1-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate;methyl 2-[[2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;1-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylic acid has a molecular weight of 1713.58 g/mol, XLogP of 21.74, 17 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(4-ethylsulfonylphenyl)ethanol;1-(bromomethyl)-2-(trifluoromethyl)benzene;methyl 1H-indole-5-carboxylate;methyl 1-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate;methyl 2-[[2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;1-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylic acid is sourced from PubChem (CID 158511376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).