3-(benzenesulfonyl)-1-(1-benzylpiperidin-4-yl)indole

C26H26N2O2S — CID 10342674

IUPAC3-(benzenesulfonyl)-1-(1-benzylpiperidin-4-yl)indole
SMILESO=S(=O)(c1ccccc1)c1cn(C2CCN(Cc3ccccc3)CC2)c2ccccc12
InChIInChI=1S/C26H26N2O2S/c29-31(30,23-11-5-2-6-12-23)26-20-28(25-14-8-7-13-24(25)26)22-15-17-27(18-16-22)19-21-9-3-1-4-10-21/h1-14,20,22H,15-19H2
InChIKeyNIZUMIGDRUBUIF-UHFFFAOYSA-N
MW430.57 g/mol
LogP5.31
Rot. Bonds5

About 3-(benzenesulfonyl)-1-(1-benzylpiperidin-4-yl)indole

3-(benzenesulfonyl)-1-(1-benzylpiperidin-4-yl)indole (PubChem CID 10342674) has the molecular formula C26H26N2O2S and a molecular weight of 430.57 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-(1-benzylpiperidin-4-yl)indole.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-(1-benzylpiperidin-4-yl)indole
PubChem CID10342674
Molecular FormulaC26H26N2O2S
Molecular Weight430.57 g/mol
Exact Mass430.17
IUPAC Name3-(benzenesulfonyl)-1-(1-benzylpiperidin-4-yl)indole
SMILESO=S(=O)(c1ccccc1)c1cn(C2CCN(Cc3ccccc3)CC2)c2ccccc12
InChIInChI=1S/C26H26N2O2S/c29-31(30,23-11-5-2-6-12-23)26-20-28(25-14-8-7-13-24(25)26)22-15-17-27(18-16-22)19-21-9-3-1-4-10-21/h1-14,20,22H,15-19H2
InChIKeyNIZUMIGDRUBUIF-UHFFFAOYSA-N
XLogP5.31
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-(1-benzylpiperidin-4-yl)indole?
The IUPAC name of 3-(benzenesulfonyl)-1-(1-benzylpiperidin-4-yl)indole (CID 10342674) is 3-(benzenesulfonyl)-1-(1-benzylpiperidin-4-yl)indole.
What is the SMILES notation for 3-(benzenesulfonyl)-1-(1-benzylpiperidin-4-yl)indole?
The canonical SMILES for 3-(benzenesulfonyl)-1-(1-benzylpiperidin-4-yl)indole is O=S(=O)(c1ccccc1)c1cn(C2CCN(Cc3ccccc3)CC2)c2ccccc12.
What is the InChIKey of 3-(benzenesulfonyl)-1-(1-benzylpiperidin-4-yl)indole?
The InChIKey is NIZUMIGDRUBUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2S/c29-31(30,23-11-5-2-6-12-23)26-20-28(25-14-8-7-13-24(25)26)22-15-17-27(18-16-22)19-21-9-3-1-4-10-21/h1-14,20,22H,15-19H2.
What are the key properties of 3-(benzenesulfonyl)-1-(1-benzylpiperidin-4-yl)indole?
3-(benzenesulfonyl)-1-(1-benzylpiperidin-4-yl)indole has a molecular weight of 430.57 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-(1-benzylpiperidin-4-yl)indole is sourced from PubChem (CID 10342674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).