1-(1-benzylpiperidin-3-yl)-3-cyclohexa-1,5-dien-1-ylsulfonylindole

C26H28N2O2S — CID 142854286

IUPAC1-(1-benzylpiperidin-3-yl)-3-cyclohexa-1,5-dien-1-ylsulfonylindole
SMILESO=S(=O)(C1=CCCC=C1)c1cn(C2CCCN(Cc3ccccc3)C2)c2ccccc12
InChIInChI=1S/C26H28N2O2S/c29-31(30,23-13-5-2-6-14-23)26-20-28(25-16-8-7-15-24(25)26)22-12-9-17-27(19-22)18-21-10-3-1-4-11-21/h1,3-5,7-8,10-11,13-16,20,22H,2,6,9,12,17-19H2
InChIKeyCDXMXKOUMIVRCD-UHFFFAOYSA-N
MW432.59 g/mol
LogP5.49
Rot. Bonds5

About 1-(1-benzylpiperidin-3-yl)-3-cyclohexa-1,5-dien-1-ylsulfonylindole

1-(1-benzylpiperidin-3-yl)-3-cyclohexa-1,5-dien-1-ylsulfonylindole (PubChem CID 142854286) has the molecular formula C26H28N2O2S and a molecular weight of 432.59 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-3-yl)-3-cyclohexa-1,5-dien-1-ylsulfonylindole.

Molecular Properties

Compound Name1-(1-benzylpiperidin-3-yl)-3-cyclohexa-1,5-dien-1-ylsulfonylindole
PubChem CID142854286
Molecular FormulaC26H28N2O2S
Molecular Weight432.59 g/mol
Exact Mass432.19
IUPAC Name1-(1-benzylpiperidin-3-yl)-3-cyclohexa-1,5-dien-1-ylsulfonylindole
SMILESO=S(=O)(C1=CCCC=C1)c1cn(C2CCCN(Cc3ccccc3)C2)c2ccccc12
InChIInChI=1S/C26H28N2O2S/c29-31(30,23-13-5-2-6-14-23)26-20-28(25-16-8-7-15-24(25)26)22-12-9-17-27(19-22)18-21-10-3-1-4-11-21/h1,3-5,7-8,10-11,13-16,20,22H,2,6,9,12,17-19H2
InChIKeyCDXMXKOUMIVRCD-UHFFFAOYSA-N
XLogP5.49
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.59
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 10409736
4-(1-benzylpiperidin-3-yl)piperazine-1-carboxylic acid
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1-benzylpiperidin-3-ol;methanesulfonic acid
CID 87886943
1-(1-benzylpiperidin-4-yl)-3-ethylindole
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CID 59694689
CID 59694689
(9aR)-2-benzyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 86333935
1-(1-benzylpiperidin-3-yl)imidazolidin-2-one
CID 78980069
1-(1-benzylpyrrolidin-3-yl)-4-naphthalen-1-ylsulfonylpiperazine
CID 173116229
1-(1-benzylpiperidin-3-yl)-2-(chloromethyl)benzimidazole
CID 71646521
5-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N-benzylpyrimidin-2-amine
CID 56701298
1-[(3R)-1-benzylpiperidin-3-yl]-4-(bromomethyl)pyrrolidin-2-one
CID 168503517
methyl 1-(1-benzylpiperidin-3-yl)azetidine-2-carboxylate
CID 115937759

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-3-yl)-3-cyclohexa-1,5-dien-1-ylsulfonylindole?
The IUPAC name of 1-(1-benzylpiperidin-3-yl)-3-cyclohexa-1,5-dien-1-ylsulfonylindole (CID 142854286) is 1-(1-benzylpiperidin-3-yl)-3-cyclohexa-1,5-dien-1-ylsulfonylindole.
What is the SMILES notation for 1-(1-benzylpiperidin-3-yl)-3-cyclohexa-1,5-dien-1-ylsulfonylindole?
The canonical SMILES for 1-(1-benzylpiperidin-3-yl)-3-cyclohexa-1,5-dien-1-ylsulfonylindole is O=S(=O)(C1=CCCC=C1)c1cn(C2CCCN(Cc3ccccc3)C2)c2ccccc12.
What is the InChIKey of 1-(1-benzylpiperidin-3-yl)-3-cyclohexa-1,5-dien-1-ylsulfonylindole?
The InChIKey is CDXMXKOUMIVRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2S/c29-31(30,23-13-5-2-6-14-23)26-20-28(25-16-8-7-15-24(25)26)22-12-9-17-27(19-22)18-21-10-3-1-4-11-21/h1,3-5,7-8,10-11,13-16,20,22H,2,6,9,12,17-19H2.
What are the key properties of 1-(1-benzylpiperidin-3-yl)-3-cyclohexa-1,5-dien-1-ylsulfonylindole?
1-(1-benzylpiperidin-3-yl)-3-cyclohexa-1,5-dien-1-ylsulfonylindole has a molecular weight of 432.59 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-3-yl)-3-cyclohexa-1,5-dien-1-ylsulfonylindole is sourced from PubChem (CID 142854286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).