[(2R,3R)-2-hydroxy-3-indol-1-yl-3-phenylpropyl] 4-methylbenzenesulfonate

C24H23NO4S — CID 141126955

IUPAC[(2R,3R)-2-hydroxy-3-indol-1-yl-3-phenylpropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](O)[C@@H](c2ccccc2)n2ccc3ccccc32)cc1
InChIInChI=1S/C24H23NO4S/c1-18-11-13-21(14-12-18)30(27,28)29-17-23(26)24(20-8-3-2-4-9-20)25-16-15-19-7-5-6-10-22(19)25/h2-16,23-24,26H,17H2,1H3/t23-,24+/m0/s1
InChIKeyBOJYZDUUOKEFKI-BJKOFHAPSA-N
MW421.52 g/mol
LogP4.31
Rot. Bonds7

About [(2R,3R)-2-hydroxy-3-indol-1-yl-3-phenylpropyl] 4-methylbenzenesulfonate

[(2R,3R)-2-hydroxy-3-indol-1-yl-3-phenylpropyl] 4-methylbenzenesulfonate (PubChem CID 141126955) has the molecular formula C24H23NO4S and a molecular weight of 421.52 g/mol. Its IUPAC name is [(2R,3R)-2-hydroxy-3-indol-1-yl-3-phenylpropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3R)-2-hydroxy-3-indol-1-yl-3-phenylpropyl] 4-methylbenzenesulfonate
PubChem CID141126955
Molecular FormulaC24H23NO4S
Molecular Weight421.52 g/mol
Exact Mass421.13
IUPAC Name[(2R,3R)-2-hydroxy-3-indol-1-yl-3-phenylpropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](O)[C@@H](c2ccccc2)n2ccc3ccccc32)cc1
InChIInChI=1S/C24H23NO4S/c1-18-11-13-21(14-12-18)30(27,28)29-17-23(26)24(20-8-3-2-4-9-20)25-16-15-19-7-5-6-10-22(19)25/h2-16,23-24,26H,17H2,1H3/t23-,24+/m0/s1
InChIKeyBOJYZDUUOKEFKI-BJKOFHAPSA-N
XLogP4.31
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.31
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-indol-1-ylpropyl] 4-methylbenzenesulfonate
CID 87618508
[3-(5-chloroindol-1-yl)-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate
CID 141126968
[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
[2-hydroxy-3-phenyl-3-(7-phenylindol-1-yl)propyl] 4-methylbenzenesulfonate
CID 87717651
[2-hydroxy-3-phenyl-3-(7-phenylmethoxyindol-1-yl)propyl] 4-methylbenzenesulfonate
CID 87717669
[(2S,3S)-3-(3-fluorophenyl)-2-hydroxy-3-(5-methylindol-1-yl)propyl] 4-methylbenzenesulfonate
CID 87618398
[3-(3-fluorophenyl)-2-hydroxy-3-(5-methylindol-1-yl)propyl] 4-methylbenzenesulfonate
CID 87618397
[(2S,3S)-3-[5-(cyclohexanecarbonylamino)indol-1-yl]-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate
CID 87717736
[(2S,3S)-3-[5-[(3-chlorobenzoyl)amino]indol-1-yl]-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate
CID 87717686
[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
CID 13053257
2,3-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-hydroxy-3-indol-1-yl-3-phenylpropyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3R)-2-hydroxy-3-indol-1-yl-3-phenylpropyl] 4-methylbenzenesulfonate (CID 141126955) is [(2R,3R)-2-hydroxy-3-indol-1-yl-3-phenylpropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3R)-2-hydroxy-3-indol-1-yl-3-phenylpropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3R)-2-hydroxy-3-indol-1-yl-3-phenylpropyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H](O)[C@@H](c2ccccc2)n2ccc3ccccc32)cc1.
What is the InChIKey of [(2R,3R)-2-hydroxy-3-indol-1-yl-3-phenylpropyl] 4-methylbenzenesulfonate?
The InChIKey is BOJYZDUUOKEFKI-BJKOFHAPSA-N. The full InChI is InChI=1S/C24H23NO4S/c1-18-11-13-21(14-12-18)30(27,28)29-17-23(26)24(20-8-3-2-4-9-20)25-16-15-19-7-5-6-10-22(19)25/h2-16,23-24,26H,17H2,1H3/t23-,24+/m0/s1.
What are the key properties of [(2R,3R)-2-hydroxy-3-indol-1-yl-3-phenylpropyl] 4-methylbenzenesulfonate?
[(2R,3R)-2-hydroxy-3-indol-1-yl-3-phenylpropyl] 4-methylbenzenesulfonate has a molecular weight of 421.52 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-hydroxy-3-indol-1-yl-3-phenylpropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 141126955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).