[3-(5-chloroindol-1-yl)-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate

C24H22ClNO4S — CID 141126968

IUPAC[3-(5-chloroindol-1-yl)-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(O)C(c2ccccc2)n2ccc3cc(Cl)ccc32)cc1
InChIInChI=1S/C24H22ClNO4S/c1-17-7-10-21(11-8-17)31(28,29)30-16-23(27)24(18-5-3-2-4-6-18)26-14-13-19-15-20(25)9-12-22(19)26/h2-15,23-24,27H,16H2,1H3
InChIKeyIVKMHHSPKHXSQN-UHFFFAOYSA-N
MW455.96 g/mol
LogP4.96
Rot. Bonds7

About [3-(5-chloroindol-1-yl)-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate

[3-(5-chloroindol-1-yl)-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate (PubChem CID 141126968) has the molecular formula C24H22ClNO4S and a molecular weight of 455.96 g/mol. Its IUPAC name is [3-(5-chloroindol-1-yl)-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-(5-chloroindol-1-yl)-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate
PubChem CID141126968
Molecular FormulaC24H22ClNO4S
Molecular Weight455.96 g/mol
Exact Mass455.10
IUPAC Name[3-(5-chloroindol-1-yl)-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(O)C(c2ccccc2)n2ccc3cc(Cl)ccc32)cc1
InChIInChI=1S/C24H22ClNO4S/c1-17-7-10-21(11-8-17)31(28,29)30-16-23(27)24(18-5-3-2-4-6-18)26-14-13-19-15-20(25)9-12-22(19)26/h2-15,23-24,27H,16H2,1H3
InChIKeyIVKMHHSPKHXSQN-UHFFFAOYSA-N
XLogP4.96
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.96
LogP ≤ 54.96
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

[(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
[(2S,3S)-3-[5-[(3-chlorobenzoyl)amino]indol-1-yl]-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate
CID 87717686
[(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
[3-(3-fluorophenyl)-2-hydroxy-3-indol-1-ylpropyl] 4-methylbenzenesulfonate
CID 87618508
[(2S,3S)-3-[5-(cyclohexanecarbonylamino)indol-1-yl]-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate
CID 87717736
[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
(1S,2R)-3-(methylamino)-1-(5-methylindol-1-yl)-1-phenylpropan-2-ol;hydrochloride
CID 68906029
2,3-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203

Frequently Asked Questions

What is the IUPAC name of [3-(5-chloroindol-1-yl)-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-(5-chloroindol-1-yl)-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate (CID 141126968) is [3-(5-chloroindol-1-yl)-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-(5-chloroindol-1-yl)-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-(5-chloroindol-1-yl)-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(O)C(c2ccccc2)n2ccc3cc(Cl)ccc32)cc1.
What is the InChIKey of [3-(5-chloroindol-1-yl)-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate?
The InChIKey is IVKMHHSPKHXSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO4S/c1-17-7-10-21(11-8-17)31(28,29)30-16-23(27)24(18-5-3-2-4-6-18)26-14-13-19-15-20(25)9-12-22(19)26/h2-15,23-24,27H,16H2,1H3.
What are the key properties of [3-(5-chloroindol-1-yl)-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate?
[3-(5-chloroindol-1-yl)-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate has a molecular weight of 455.96 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-chloroindol-1-yl)-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 141126968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).