[3-(1-methylpiperidin-4-yl)-1-(1-phenylethyl)indol-5-yl] benzenesulfonate

C28H30N2O3S — CID 158996152

IUPAC[3-(1-methylpiperidin-4-yl)-1-(1-phenylethyl)indol-5-yl] benzenesulfonate
SMILESCC(c1ccccc1)n1cc(C2CCN(C)CC2)c2cc(OS(=O)(=O)c3ccccc3)ccc21
InChIInChI=1S/C28H30N2O3S/c1-21(22-9-5-3-6-10-22)30-20-27(23-15-17-29(2)18-16-23)26-19-24(13-14-28(26)30)33-34(31,32)25-11-7-4-8-12-25/h3-14,19-21,23H,15-18H2,1-2H3
InChIKeyIYQLWLIVDGSEBZ-UHFFFAOYSA-N
MW474.63 g/mol
LogP5.83
Rot. Bonds6

About [3-(1-methylpiperidin-4-yl)-1-(1-phenylethyl)indol-5-yl] benzenesulfonate

[3-(1-methylpiperidin-4-yl)-1-(1-phenylethyl)indol-5-yl] benzenesulfonate (PubChem CID 158996152) has the molecular formula C28H30N2O3S and a molecular weight of 474.63 g/mol. Its IUPAC name is [3-(1-methylpiperidin-4-yl)-1-(1-phenylethyl)indol-5-yl] benzenesulfonate.

Molecular Properties

Compound Name[3-(1-methylpiperidin-4-yl)-1-(1-phenylethyl)indol-5-yl] benzenesulfonate
PubChem CID158996152
Molecular FormulaC28H30N2O3S
Molecular Weight474.63 g/mol
Exact Mass474.20
IUPAC Name[3-(1-methylpiperidin-4-yl)-1-(1-phenylethyl)indol-5-yl] benzenesulfonate
SMILESCC(c1ccccc1)n1cc(C2CCN(C)CC2)c2cc(OS(=O)(=O)c3ccccc3)ccc21
InChIInChI=1S/C28H30N2O3S/c1-21(22-9-5-3-6-10-22)30-20-27(23-15-17-29(2)18-16-23)26-19-24(13-14-28(26)30)33-34(31,32)25-11-7-4-8-12-25/h3-14,19-21,23H,15-18H2,1-2H3
InChIKeyIYQLWLIVDGSEBZ-UHFFFAOYSA-N
XLogP5.83
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.63
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(1-methylpiperidin-4-yl)-1-(1-phenylethyl)indol-5-yl] benzenesulfonate?
The IUPAC name of [3-(1-methylpiperidin-4-yl)-1-(1-phenylethyl)indol-5-yl] benzenesulfonate (CID 158996152) is [3-(1-methylpiperidin-4-yl)-1-(1-phenylethyl)indol-5-yl] benzenesulfonate.
What is the SMILES notation for [3-(1-methylpiperidin-4-yl)-1-(1-phenylethyl)indol-5-yl] benzenesulfonate?
The canonical SMILES for [3-(1-methylpiperidin-4-yl)-1-(1-phenylethyl)indol-5-yl] benzenesulfonate is CC(c1ccccc1)n1cc(C2CCN(C)CC2)c2cc(OS(=O)(=O)c3ccccc3)ccc21.
What is the InChIKey of [3-(1-methylpiperidin-4-yl)-1-(1-phenylethyl)indol-5-yl] benzenesulfonate?
The InChIKey is IYQLWLIVDGSEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3S/c1-21(22-9-5-3-6-10-22)30-20-27(23-15-17-29(2)18-16-23)26-19-24(13-14-28(26)30)33-34(31,32)25-11-7-4-8-12-25/h3-14,19-21,23H,15-18H2,1-2H3.
What are the key properties of [3-(1-methylpiperidin-4-yl)-1-(1-phenylethyl)indol-5-yl] benzenesulfonate?
[3-(1-methylpiperidin-4-yl)-1-(1-phenylethyl)indol-5-yl] benzenesulfonate has a molecular weight of 474.63 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-methylpiperidin-4-yl)-1-(1-phenylethyl)indol-5-yl] benzenesulfonate is sourced from PubChem (CID 158996152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).