[(2S,3S)-3-(3-fluorophenyl)-2-hydroxy-3-(5-methylindol-1-yl)propyl] 4-methylbenzenesulfonate

C25H24FNO4S — CID 87618398

IUPAC[(2S,3S)-3-(3-fluorophenyl)-2-hydroxy-3-(5-methylindol-1-yl)propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)[C@H](c2cccc(F)c2)n2ccc3cc(C)ccc32)cc1
InChIInChI=1S/C25H24FNO4S/c1-17-6-9-22(10-7-17)32(29,30)31-16-24(28)25(20-4-3-5-21(26)15-20)27-13-12-19-14-18(2)8-11-23(19)27/h3-15,24-25,28H,16H2,1-2H3/t24-,25+/m1/s1
InChIKeyMIOPESKBJKCRJT-RPBOFIJWSA-N
MW453.54 g/mol
LogP4.75
Rot. Bonds7

About [(2S,3S)-3-(3-fluorophenyl)-2-hydroxy-3-(5-methylindol-1-yl)propyl] 4-methylbenzenesulfonate

[(2S,3S)-3-(3-fluorophenyl)-2-hydroxy-3-(5-methylindol-1-yl)propyl] 4-methylbenzenesulfonate (PubChem CID 87618398) has the molecular formula C25H24FNO4S and a molecular weight of 453.54 g/mol. Its IUPAC name is [(2S,3S)-3-(3-fluorophenyl)-2-hydroxy-3-(5-methylindol-1-yl)propyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3S)-3-(3-fluorophenyl)-2-hydroxy-3-(5-methylindol-1-yl)propyl] 4-methylbenzenesulfonate
PubChem CID87618398
Molecular FormulaC25H24FNO4S
Molecular Weight453.54 g/mol
Exact Mass453.14
IUPAC Name[(2S,3S)-3-(3-fluorophenyl)-2-hydroxy-3-(5-methylindol-1-yl)propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)[C@H](c2cccc(F)c2)n2ccc3cc(C)ccc32)cc1
InChIInChI=1S/C25H24FNO4S/c1-17-6-9-22(10-7-17)32(29,30)31-16-24(28)25(20-4-3-5-21(26)15-20)27-13-12-19-14-18(2)8-11-23(19)27/h3-15,24-25,28H,16H2,1-2H3/t24-,25+/m1/s1
InChIKeyMIOPESKBJKCRJT-RPBOFIJWSA-N
XLogP4.75
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-(3-fluorophenyl)-2-hydroxy-3-(5-methylindol-1-yl)propyl] 4-methylbenzenesulfonate
CID 87618397
[3-(3-fluorophenyl)-2-hydroxy-3-indol-1-ylpropyl] 4-methylbenzenesulfonate
CID 87618508
[3-(5-chloroindol-1-yl)-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate
CID 141126968
[(2R,3R)-2-hydroxy-3-indol-1-yl-3-phenylpropyl] 4-methylbenzenesulfonate
CID 141126955
[2-hydroxy-3-(5-phenoxyindol-1-yl)-3-phenylpropyl] 4-methylbenzenesulfonate
CID 87717316
[(2R,3S)-2-hydroxy-3-phenyl-3-[5-(2-phenylethynyl)indol-1-yl]propyl] 4-methylbenzenesulfonate
CID 87717526
[3-(3-fluorophenyl)-2-hydroxy-3-[3-(3-methoxyphenyl)indol-1-yl]propyl] 4-methylbenzenesulfonate
CID 87617891
[(2S,3S)-3-[5-[(3-chlorobenzoyl)amino]indol-1-yl]-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate
CID 87717686
[2-hydroxy-3-phenyl-3-(7-phenylindol-1-yl)propyl] 4-methylbenzenesulfonate
CID 87717651
[(2S,3S)-3-[5-(cyclohexanecarbonylamino)indol-1-yl]-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate
CID 87717736
[2-hydroxy-3-phenyl-3-(7-phenylmethoxyindol-1-yl)propyl] 4-methylbenzenesulfonate
CID 87717669
[(2S,3S)-3-(6-fluoro-3,3-dimethyl-2-oxoindol-1-yl)-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate
CID 87630251

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-(3-fluorophenyl)-2-hydroxy-3-(5-methylindol-1-yl)propyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3S)-3-(3-fluorophenyl)-2-hydroxy-3-(5-methylindol-1-yl)propyl] 4-methylbenzenesulfonate (CID 87618398) is [(2S,3S)-3-(3-fluorophenyl)-2-hydroxy-3-(5-methylindol-1-yl)propyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3S)-3-(3-fluorophenyl)-2-hydroxy-3-(5-methylindol-1-yl)propyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3S)-3-(3-fluorophenyl)-2-hydroxy-3-(5-methylindol-1-yl)propyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H](O)[C@H](c2cccc(F)c2)n2ccc3cc(C)ccc32)cc1.
What is the InChIKey of [(2S,3S)-3-(3-fluorophenyl)-2-hydroxy-3-(5-methylindol-1-yl)propyl] 4-methylbenzenesulfonate?
The InChIKey is MIOPESKBJKCRJT-RPBOFIJWSA-N. The full InChI is InChI=1S/C25H24FNO4S/c1-17-6-9-22(10-7-17)32(29,30)31-16-24(28)25(20-4-3-5-21(26)15-20)27-13-12-19-14-18(2)8-11-23(19)27/h3-15,24-25,28H,16H2,1-2H3/t24-,25+/m1/s1.
What are the key properties of [(2S,3S)-3-(3-fluorophenyl)-2-hydroxy-3-(5-methylindol-1-yl)propyl] 4-methylbenzenesulfonate?
[(2S,3S)-3-(3-fluorophenyl)-2-hydroxy-3-(5-methylindol-1-yl)propyl] 4-methylbenzenesulfonate has a molecular weight of 453.54 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-(3-fluorophenyl)-2-hydroxy-3-(5-methylindol-1-yl)propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87618398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).