4-bromo-1-[(1-methylsulfonylpiperidin-3-yl)methyl]indole

C15H19BrN2O2S — CID 116626214

IUPAC4-bromo-1-[(1-methylsulfonylpiperidin-3-yl)methyl]indole
SMILESCS(=O)(=O)N1CCCC(Cn2ccc3c(Br)cccc32)C1
InChIInChI=1S/C15H19BrN2O2S/c1-21(19,20)18-8-3-4-12(11-18)10-17-9-7-13-14(16)5-2-6-15(13)17/h2,5-7,9,12H,3-4,8,10-11H2,1H3
InChIKeyRISDKWFZJFFGRI-UHFFFAOYSA-N
MW371.30 g/mol
LogP3.08
Rot. Bonds3

About 4-bromo-1-[(1-methylsulfonylpiperidin-3-yl)methyl]indole

4-bromo-1-[(1-methylsulfonylpiperidin-3-yl)methyl]indole (PubChem CID 116626214) has the molecular formula C15H19BrN2O2S and a molecular weight of 371.30 g/mol. Its IUPAC name is 4-bromo-1-[(1-methylsulfonylpiperidin-3-yl)methyl]indole.

Molecular Properties

Compound Name4-bromo-1-[(1-methylsulfonylpiperidin-3-yl)methyl]indole
PubChem CID116626214
Molecular FormulaC15H19BrN2O2S
Molecular Weight371.30 g/mol
Exact Mass370.04
IUPAC Name4-bromo-1-[(1-methylsulfonylpiperidin-3-yl)methyl]indole
SMILESCS(=O)(=O)N1CCCC(Cn2ccc3c(Br)cccc32)C1
InChIInChI=1S/C15H19BrN2O2S/c1-21(19,20)18-8-3-4-12(11-18)10-17-9-7-13-14(16)5-2-6-15(13)17/h2,5-7,9,12H,3-4,8,10-11H2,1H3
InChIKeyRISDKWFZJFFGRI-UHFFFAOYSA-N
XLogP3.08
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]indole
CID 116620114
5-chloro-1-[(1-methylsulfonylpiperidin-3-yl)methyl]indole
CID 116623347
1-[(1-methylsulfonylpiperidin-3-yl)methyl]indol-7-amine
CID 114935740
[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrol-2-yl]methanamine
CID 79612105
1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrole-2-carbothioamide
CID 114653800
5-amino-4-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyridin-2-one
CID 79611479
1-[(1-methylsulfonylpiperidin-3-yl)methyl]-6-oxopyridine-3-carboxylic acid
CID 79611507
2-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,3-dihydroisoindol-4-amine
CID 79610232
1-[1-(2-bromo-6-chlorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 120999029
(3R)-3-[[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1-methylsulfonylpiperidine
CID 129422437
3-[[2-(bromomethyl)pyrrolidin-1-yl]methyl]-1-methylsulfonylpiperidine
CID 80676287
(3S)-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidin-3-ol
CID 113249309

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(1-methylsulfonylpiperidin-3-yl)methyl]indole?
The IUPAC name of 4-bromo-1-[(1-methylsulfonylpiperidin-3-yl)methyl]indole (CID 116626214) is 4-bromo-1-[(1-methylsulfonylpiperidin-3-yl)methyl]indole.
What is the SMILES notation for 4-bromo-1-[(1-methylsulfonylpiperidin-3-yl)methyl]indole?
The canonical SMILES for 4-bromo-1-[(1-methylsulfonylpiperidin-3-yl)methyl]indole is CS(=O)(=O)N1CCCC(Cn2ccc3c(Br)cccc32)C1.
What is the InChIKey of 4-bromo-1-[(1-methylsulfonylpiperidin-3-yl)methyl]indole?
The InChIKey is RISDKWFZJFFGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2S/c1-21(19,20)18-8-3-4-12(11-18)10-17-9-7-13-14(16)5-2-6-15(13)17/h2,5-7,9,12H,3-4,8,10-11H2,1H3.
What are the key properties of 4-bromo-1-[(1-methylsulfonylpiperidin-3-yl)methyl]indole?
4-bromo-1-[(1-methylsulfonylpiperidin-3-yl)methyl]indole has a molecular weight of 371.30 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(1-methylsulfonylpiperidin-3-yl)methyl]indole is sourced from PubChem (CID 116626214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).