[2-hydroxy-3-phenyl-3-(7-phenylindol-1-yl)propyl] 4-methylbenzenesulfonate

C30H27NO4S — CID 87717651

IUPAC[2-hydroxy-3-phenyl-3-(7-phenylindol-1-yl)propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(O)C(c2ccccc2)n2ccc3cccc(-c4ccccc4)c32)cc1
InChIInChI=1S/C30H27NO4S/c1-22-15-17-26(18-16-22)36(33,34)35-21-28(32)30(24-11-6-3-7-12-24)31-20-19-25-13-8-14-27(29(25)31)23-9-4-2-5-10-23/h2-20,28,30,32H,21H2,1H3
InChIKeyGXRBDILZAKFOLL-UHFFFAOYSA-N
MW497.62 g/mol
LogP5.97
Rot. Bonds8

About [2-hydroxy-3-phenyl-3-(7-phenylindol-1-yl)propyl] 4-methylbenzenesulfonate

[2-hydroxy-3-phenyl-3-(7-phenylindol-1-yl)propyl] 4-methylbenzenesulfonate (PubChem CID 87717651) has the molecular formula C30H27NO4S and a molecular weight of 497.62 g/mol. Its IUPAC name is [2-hydroxy-3-phenyl-3-(7-phenylindol-1-yl)propyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-hydroxy-3-phenyl-3-(7-phenylindol-1-yl)propyl] 4-methylbenzenesulfonate
PubChem CID87717651
Molecular FormulaC30H27NO4S
Molecular Weight497.62 g/mol
Exact Mass497.17
IUPAC Name[2-hydroxy-3-phenyl-3-(7-phenylindol-1-yl)propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(O)C(c2ccccc2)n2ccc3cccc(-c4ccccc4)c32)cc1
InChIInChI=1S/C30H27NO4S/c1-22-15-17-26(18-16-22)36(33,34)35-21-28(32)30(24-11-6-3-7-12-24)31-20-19-25-13-8-14-27(29(25)31)23-9-4-2-5-10-23/h2-20,28,30,32H,21H2,1H3
InChIKeyGXRBDILZAKFOLL-UHFFFAOYSA-N
XLogP5.97
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.62
LogP ≤ 55.97
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

[2-hydroxy-3-phenyl-3-(7-phenylmethoxyindol-1-yl)propyl] 4-methylbenzenesulfonate
CID 87717669
[(2R,3R)-2-hydroxy-3-indol-1-yl-3-phenylpropyl] 4-methylbenzenesulfonate
CID 141126955
[3-(5-chloroindol-1-yl)-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate
CID 141126968
[3-(3-fluorophenyl)-2-hydroxy-3-indol-1-ylpropyl] 4-methylbenzenesulfonate
CID 87618508
[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-(5-methylindol-1-yl)propyl] 4-methylbenzenesulfonate
CID 87618397
[(2S,3S)-3-(3-fluorophenyl)-2-hydroxy-3-(5-methylindol-1-yl)propyl] 4-methylbenzenesulfonate
CID 87618398
(1S,2R)-3-(methylamino)-1-phenyl-1-(7-phenylindol-1-yl)propan-2-ol
CID 58837428
[(2S,3S)-3-[5-[(3-chlorobenzoyl)amino]indol-1-yl]-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate
CID 87717686
[(2S,3S)-3-[5-(cyclohexanecarbonylamino)indol-1-yl]-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate
CID 87717736
[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-phenyl-3-(7-phenylindol-1-yl)propyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-hydroxy-3-phenyl-3-(7-phenylindol-1-yl)propyl] 4-methylbenzenesulfonate (CID 87717651) is [2-hydroxy-3-phenyl-3-(7-phenylindol-1-yl)propyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-hydroxy-3-phenyl-3-(7-phenylindol-1-yl)propyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-hydroxy-3-phenyl-3-(7-phenylindol-1-yl)propyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(O)C(c2ccccc2)n2ccc3cccc(-c4ccccc4)c32)cc1.
What is the InChIKey of [2-hydroxy-3-phenyl-3-(7-phenylindol-1-yl)propyl] 4-methylbenzenesulfonate?
The InChIKey is GXRBDILZAKFOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO4S/c1-22-15-17-26(18-16-22)36(33,34)35-21-28(32)30(24-11-6-3-7-12-24)31-20-19-25-13-8-14-27(29(25)31)23-9-4-2-5-10-23/h2-20,28,30,32H,21H2,1H3.
What are the key properties of [2-hydroxy-3-phenyl-3-(7-phenylindol-1-yl)propyl] 4-methylbenzenesulfonate?
[2-hydroxy-3-phenyl-3-(7-phenylindol-1-yl)propyl] 4-methylbenzenesulfonate has a molecular weight of 497.62 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-phenyl-3-(7-phenylindol-1-yl)propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87717651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).