3-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-1-(2-ethoxyethyl)indole

C23H27ClN2O3S — CID 46090001

IUPAC3-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-1-(2-ethoxyethyl)indole
SMILESCCOCCn1cc(C2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)c2ccccc21
InChIInChI=1S/C23H27ClN2O3S/c1-2-29-15-14-25-17-22(21-8-3-4-9-23(21)25)18-10-12-26(13-11-18)30(27,28)20-7-5-6-19(24)16-20/h3-9,16-18H,2,10-15H2,1H3
InChIKeyVCVWAQRIIFTPTJ-UHFFFAOYSA-N
MW447.00 g/mol
LogP4.90
Rot. Bonds7

About 3-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-1-(2-ethoxyethyl)indole

3-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-1-(2-ethoxyethyl)indole (PubChem CID 46090001) has the molecular formula C23H27ClN2O3S and a molecular weight of 447.00 g/mol. Its IUPAC name is 3-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-1-(2-ethoxyethyl)indole.

Molecular Properties

Compound Name3-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-1-(2-ethoxyethyl)indole
PubChem CID46090001
Molecular FormulaC23H27ClN2O3S
Molecular Weight447.00 g/mol
Exact Mass446.14
IUPAC Name3-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-1-(2-ethoxyethyl)indole
SMILESCCOCCn1cc(C2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)c2ccccc21
InChIInChI=1S/C23H27ClN2O3S/c1-2-29-15-14-25-17-22(21-8-3-4-9-23(21)25)18-10-12-26(13-11-18)30(27,28)20-7-5-6-19(24)16-20/h3-9,16-18H,2,10-15H2,1H3
InChIKeyVCVWAQRIIFTPTJ-UHFFFAOYSA-N
XLogP4.90
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.00
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-1-(2-ethoxyethyl)indole?
The IUPAC name of 3-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-1-(2-ethoxyethyl)indole (CID 46090001) is 3-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-1-(2-ethoxyethyl)indole.
What is the SMILES notation for 3-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-1-(2-ethoxyethyl)indole?
The canonical SMILES for 3-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-1-(2-ethoxyethyl)indole is CCOCCn1cc(C2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)c2ccccc21.
What is the InChIKey of 3-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-1-(2-ethoxyethyl)indole?
The InChIKey is VCVWAQRIIFTPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O3S/c1-2-29-15-14-25-17-22(21-8-3-4-9-23(21)25)18-10-12-26(13-11-18)30(27,28)20-7-5-6-19(24)16-20/h3-9,16-18H,2,10-15H2,1H3.
What are the key properties of 3-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-1-(2-ethoxyethyl)indole?
3-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-1-(2-ethoxyethyl)indole has a molecular weight of 447.00 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-1-(2-ethoxyethyl)indole is sourced from PubChem (CID 46090001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).