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

C30H27NO5S — CID 87717316

IUPAC[2-hydroxy-3-(5-phenoxyindol-1-yl)-3-phenylpropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(O)C(c2ccccc2)n2ccc3cc(Oc4ccccc4)ccc32)cc1
InChIInChI=1S/C30H27NO5S/c1-22-12-15-27(16-13-22)37(33,34)35-21-29(32)30(23-8-4-2-5-9-23)31-19-18-24-20-26(14-17-28(24)31)36-25-10-6-3-7-11-25/h2-20,29-30,32H,21H2,1H3
InChIKeyCZAMWOSUJASVTP-UHFFFAOYSA-N
MW513.62 g/mol
LogP6.10
Rot. Bonds9

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

[2-hydroxy-3-(5-phenoxyindol-1-yl)-3-phenylpropyl] 4-methylbenzenesulfonate (PubChem CID 87717316) has the molecular formula C30H27NO5S and a molecular weight of 513.62 g/mol. Its IUPAC name is [2-hydroxy-3-(5-phenoxyindol-1-yl)-3-phenylpropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-hydroxy-3-(5-phenoxyindol-1-yl)-3-phenylpropyl] 4-methylbenzenesulfonate
PubChem CID87717316
Molecular FormulaC30H27NO5S
Molecular Weight513.62 g/mol
Exact Mass513.16
IUPAC Name[2-hydroxy-3-(5-phenoxyindol-1-yl)-3-phenylpropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(O)C(c2ccccc2)n2ccc3cc(Oc4ccccc4)ccc32)cc1
InChIInChI=1S/C30H27NO5S/c1-22-12-15-27(16-13-22)37(33,34)35-21-29(32)30(23-8-4-2-5-9-23)31-19-18-24-20-26(14-17-28(24)31)36-25-10-6-3-7-11-25/h2-20,29-30,32H,21H2,1H3
InChIKeyCZAMWOSUJASVTP-UHFFFAOYSA-N
XLogP6.10
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.62
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[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
[(2R,3S)-2-hydroxy-3-phenyl-3-[5-(2-phenylethynyl)indol-1-yl]propyl] 4-methylbenzenesulfonate
CID 87717526
[(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
[(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
[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
[3-(3-fluorophenyl)-2-hydroxy-3-[3-(3-methoxyphenyl)indol-1-yl]propyl] 4-methylbenzenesulfonate
CID 87617891

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(5-phenoxyindol-1-yl)-3-phenylpropyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-hydroxy-3-(5-phenoxyindol-1-yl)-3-phenylpropyl] 4-methylbenzenesulfonate (CID 87717316) is [2-hydroxy-3-(5-phenoxyindol-1-yl)-3-phenylpropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-hydroxy-3-(5-phenoxyindol-1-yl)-3-phenylpropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-hydroxy-3-(5-phenoxyindol-1-yl)-3-phenylpropyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(O)C(c2ccccc2)n2ccc3cc(Oc4ccccc4)ccc32)cc1.
What is the InChIKey of [2-hydroxy-3-(5-phenoxyindol-1-yl)-3-phenylpropyl] 4-methylbenzenesulfonate?
The InChIKey is CZAMWOSUJASVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO5S/c1-22-12-15-27(16-13-22)37(33,34)35-21-29(32)30(23-8-4-2-5-9-23)31-19-18-24-20-26(14-17-28(24)31)36-25-10-6-3-7-11-25/h2-20,29-30,32H,21H2,1H3.
What are the key properties of [2-hydroxy-3-(5-phenoxyindol-1-yl)-3-phenylpropyl] 4-methylbenzenesulfonate?
[2-hydroxy-3-(5-phenoxyindol-1-yl)-3-phenylpropyl] 4-methylbenzenesulfonate has a molecular weight of 513.62 g/mol, XLogP of 6.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(5-phenoxyindol-1-yl)-3-phenylpropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87717316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).