methyl (2R,3S)-3-hydroxy-3-phenyl-1-(trifluoromethylsulfonyl)-2H-indole-2-carboxylate

C17H14F3NO5S — CID 100943226

IUPACmethyl (2R,3S)-3-hydroxy-3-phenyl-1-(trifluoromethylsulfonyl)-2H-indole-2-carboxylate
SMILESCOC(=O)[C@@H]1N(S(=O)(=O)C(F)(F)F)c2ccccc2[C@@]1(O)c1ccccc1
InChIInChI=1S/C17H14F3NO5S/c1-26-15(22)14-16(23,11-7-3-2-4-8-11)12-9-5-6-10-13(12)21(14)27(24,25)17(18,19)20/h2-10,14,23H,1H3/t14-,16-/m0/s1
InChIKeyKZMBSNOKPWYGKP-HOCLYGCPSA-N
MW401.36 g/mol
LogP2.13
Rot. Bonds3

About methyl (2R,3S)-3-hydroxy-3-phenyl-1-(trifluoromethylsulfonyl)-2H-indole-2-carboxylate

methyl (2R,3S)-3-hydroxy-3-phenyl-1-(trifluoromethylsulfonyl)-2H-indole-2-carboxylate (PubChem CID 100943226) has the molecular formula C17H14F3NO5S and a molecular weight of 401.36 g/mol. Its IUPAC name is methyl (2R,3S)-3-hydroxy-3-phenyl-1-(trifluoromethylsulfonyl)-2H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-hydroxy-3-phenyl-1-(trifluoromethylsulfonyl)-2H-indole-2-carboxylate
PubChem CID100943226
Molecular FormulaC17H14F3NO5S
Molecular Weight401.36 g/mol
Exact Mass401.05
IUPAC Namemethyl (2R,3S)-3-hydroxy-3-phenyl-1-(trifluoromethylsulfonyl)-2H-indole-2-carboxylate
SMILESCOC(=O)[C@@H]1N(S(=O)(=O)C(F)(F)F)c2ccccc2[C@@]1(O)c1ccccc1
InChIInChI=1S/C17H14F3NO5S/c1-26-15(22)14-16(23,11-7-3-2-4-8-11)12-9-5-6-10-13(12)21(14)27(24,25)17(18,19)20/h2-10,14,23H,1H3/t14-,16-/m0/s1
InChIKeyKZMBSNOKPWYGKP-HOCLYGCPSA-N
XLogP2.13
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.36
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-hydroxy-3-phenyl-1-(trifluoromethylsulfonyl)-2H-indole-2-carboxylate?
The IUPAC name of methyl (2R,3S)-3-hydroxy-3-phenyl-1-(trifluoromethylsulfonyl)-2H-indole-2-carboxylate (CID 100943226) is methyl (2R,3S)-3-hydroxy-3-phenyl-1-(trifluoromethylsulfonyl)-2H-indole-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-3-hydroxy-3-phenyl-1-(trifluoromethylsulfonyl)-2H-indole-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-3-hydroxy-3-phenyl-1-(trifluoromethylsulfonyl)-2H-indole-2-carboxylate is COC(=O)[C@@H]1N(S(=O)(=O)C(F)(F)F)c2ccccc2[C@@]1(O)c1ccccc1.
What is the InChIKey of methyl (2R,3S)-3-hydroxy-3-phenyl-1-(trifluoromethylsulfonyl)-2H-indole-2-carboxylate?
The InChIKey is KZMBSNOKPWYGKP-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H14F3NO5S/c1-26-15(22)14-16(23,11-7-3-2-4-8-11)12-9-5-6-10-13(12)21(14)27(24,25)17(18,19)20/h2-10,14,23H,1H3/t14-,16-/m0/s1.
What are the key properties of methyl (2R,3S)-3-hydroxy-3-phenyl-1-(trifluoromethylsulfonyl)-2H-indole-2-carboxylate?
methyl (2R,3S)-3-hydroxy-3-phenyl-1-(trifluoromethylsulfonyl)-2H-indole-2-carboxylate has a molecular weight of 401.36 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-hydroxy-3-phenyl-1-(trifluoromethylsulfonyl)-2H-indole-2-carboxylate is sourced from PubChem (CID 100943226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).