[3-(3-fluorophenyl)-2-hydroxy-3-[3-(3-methoxyphenyl)indol-1-yl]propyl] 4-methylbenzenesulfonate

C31H28FNO5S — CID 87617891

IUPAC[3-(3-fluorophenyl)-2-hydroxy-3-[3-(3-methoxyphenyl)indol-1-yl]propyl] 4-methylbenzenesulfonate
SMILESCOc1cccc(-c2cn(C(c3cccc(F)c3)C(O)COS(=O)(=O)c3ccc(C)cc3)c3ccccc23)c1
InChIInChI=1S/C31H28FNO5S/c1-21-13-15-26(16-14-21)39(35,36)38-20-30(34)31(23-8-5-9-24(32)17-23)33-19-28(27-11-3-4-12-29(27)33)22-7-6-10-25(18-22)37-2/h3-19,30-31,34H,20H2,1-2H3
InChIKeyUJJUNBSRTBYVBG-UHFFFAOYSA-N
MW545.63 g/mol
LogP6.12
Rot. Bonds9

About [3-(3-fluorophenyl)-2-hydroxy-3-[3-(3-methoxyphenyl)indol-1-yl]propyl] 4-methylbenzenesulfonate

[3-(3-fluorophenyl)-2-hydroxy-3-[3-(3-methoxyphenyl)indol-1-yl]propyl] 4-methylbenzenesulfonate (PubChem CID 87617891) has the molecular formula C31H28FNO5S and a molecular weight of 545.63 g/mol. Its IUPAC name is [3-(3-fluorophenyl)-2-hydroxy-3-[3-(3-methoxyphenyl)indol-1-yl]propyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-(3-fluorophenyl)-2-hydroxy-3-[3-(3-methoxyphenyl)indol-1-yl]propyl] 4-methylbenzenesulfonate
PubChem CID87617891
Molecular FormulaC31H28FNO5S
Molecular Weight545.63 g/mol
Exact Mass545.17
IUPAC Name[3-(3-fluorophenyl)-2-hydroxy-3-[3-(3-methoxyphenyl)indol-1-yl]propyl] 4-methylbenzenesulfonate
SMILESCOc1cccc(-c2cn(C(c3cccc(F)c3)C(O)COS(=O)(=O)c3ccc(C)cc3)c3ccccc23)c1
InChIInChI=1S/C31H28FNO5S/c1-21-13-15-26(16-14-21)39(35,36)38-20-30(34)31(23-8-5-9-24(32)17-23)33-19-28(27-11-3-4-12-29(27)33)22-7-6-10-25(18-22)37-2/h3-19,30-31,34H,20H2,1-2H3
InChIKeyUJJUNBSRTBYVBG-UHFFFAOYSA-N
XLogP6.12
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.63
LogP ≤ 56.12
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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Frequently Asked Questions

What is the IUPAC name of [3-(3-fluorophenyl)-2-hydroxy-3-[3-(3-methoxyphenyl)indol-1-yl]propyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-(3-fluorophenyl)-2-hydroxy-3-[3-(3-methoxyphenyl)indol-1-yl]propyl] 4-methylbenzenesulfonate (CID 87617891) is [3-(3-fluorophenyl)-2-hydroxy-3-[3-(3-methoxyphenyl)indol-1-yl]propyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-(3-fluorophenyl)-2-hydroxy-3-[3-(3-methoxyphenyl)indol-1-yl]propyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-(3-fluorophenyl)-2-hydroxy-3-[3-(3-methoxyphenyl)indol-1-yl]propyl] 4-methylbenzenesulfonate is COc1cccc(-c2cn(C(c3cccc(F)c3)C(O)COS(=O)(=O)c3ccc(C)cc3)c3ccccc23)c1.
What is the InChIKey of [3-(3-fluorophenyl)-2-hydroxy-3-[3-(3-methoxyphenyl)indol-1-yl]propyl] 4-methylbenzenesulfonate?
The InChIKey is UJJUNBSRTBYVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FNO5S/c1-21-13-15-26(16-14-21)39(35,36)38-20-30(34)31(23-8-5-9-24(32)17-23)33-19-28(27-11-3-4-12-29(27)33)22-7-6-10-25(18-22)37-2/h3-19,30-31,34H,20H2,1-2H3.
What are the key properties of [3-(3-fluorophenyl)-2-hydroxy-3-[3-(3-methoxyphenyl)indol-1-yl]propyl] 4-methylbenzenesulfonate?
[3-(3-fluorophenyl)-2-hydroxy-3-[3-(3-methoxyphenyl)indol-1-yl]propyl] 4-methylbenzenesulfonate has a molecular weight of 545.63 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-fluorophenyl)-2-hydroxy-3-[3-(3-methoxyphenyl)indol-1-yl]propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87617891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).