6-chloro-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1H-indole

C15H18ClN3O2S — CID 161464826

IUPAC6-chloro-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1H-indole
SMILESCS(=O)(=O)N1CC2CCC1CN2c1cc(Cl)cc2[nH]ccc12
InChIInChI=1S/C15H18ClN3O2S/c1-22(20,21)19-9-11-2-3-12(19)8-18(11)15-7-10(16)6-14-13(15)4-5-17-14/h4-7,11-12,17H,2-3,8-9H2,1H3
InChIKeyAIVIAAKQUYHGQT-UHFFFAOYSA-N
MW339.85 g/mol
LogP2.43
Rot. Bonds2

About 6-chloro-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1H-indole

6-chloro-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1H-indole (PubChem CID 161464826) has the molecular formula C15H18ClN3O2S and a molecular weight of 339.85 g/mol. Its IUPAC name is 6-chloro-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1H-indole.

Molecular Properties

Compound Name6-chloro-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1H-indole
PubChem CID161464826
Molecular FormulaC15H18ClN3O2S
Molecular Weight339.85 g/mol
Exact Mass339.08
IUPAC Name6-chloro-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1H-indole
SMILESCS(=O)(=O)N1CC2CCC1CN2c1cc(Cl)cc2[nH]ccc12
InChIInChI=1S/C15H18ClN3O2S/c1-22(20,21)19-9-11-2-3-12(19)8-18(11)15-7-10(16)6-14-13(15)4-5-17-14/h4-7,11-12,17H,2-3,8-9H2,1H3
InChIKeyAIVIAAKQUYHGQT-UHFFFAOYSA-N
XLogP2.43
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.85
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-4-[(3S,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]-1H-indole
CID 159576941
N-[[1-(6-chloro-1H-indol-4-yl)piperidin-4-yl]methyl]-N-methylmethanesulfonamide
CID 157172605
N-[1-(6-chloro-1H-indazol-4-yl)piperidin-3-yl]methanesulfonamide;1-[3-(6-chloro-1H-indol-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone;6-chloro-4-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]-1H-indole;6-chloro-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1H-indole
CID 161464824
4-(6-chloro-1H-indol-4-yl)-N-methylpiperazine-1-carboxamide
CID 157299477
1-[4-(6-chloro-1H-indol-4-yl)-1,4-diazepan-1-yl]ethanone
CID 158915053
1-[1-(6-chloro-1H-indazol-4-yl)piperidin-3-yl]ethanone;N-[1-(6-chloro-1H-indol-4-yl)pyrrolidin-3-yl]acetamide;6-chloro-4-[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]-1H-indole;6-chloro-4-[(2S)-2-methyl-4-methylsulfonylpiperazin-1-yl]-1H-indole
CID 158303164
(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(2-methylsulfonyl-2-azabicyclo[2.2.2]octan-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 137366512
6-chloro-N-(1-methylpiperidin-4-yl)-1H-indol-4-amine
CID 130361840
6-chloro-4-[(2S)-2-methyl-4-methylsulfonylpiperazin-1-yl]-1H-indazole
CID 121326167
6-chloro-4-(4-fluoro-1-methylsulfonylpiperidin-4-yl)-1H-indole;4-(6-chloro-1H-indol-4-yl)-1-methylsulfonylpiperidin-4-ol;1-(6-chloro-1H-indol-4-yl)piperidin-3-ol;1-[4-(6-cyclopropyl-1H-indol-4-yl)-2,2-dimethylpiperazin-1-yl]ethanone
CID 159802896
4-(1-methylsulfonylpiperidin-4-yl)-6-(oxan-4-yl)-1H-indole
CID 159103206
N-[4-(6-chloro-1H-indazol-4-yl)cyclohexyl]methanesulfonamide;[4-(6-chloro-1H-indazol-4-yl)piperazin-1-yl]-(oxetan-3-yl)methanone;[4-(6-chloro-1H-indazol-4-yl)piperidin-1-yl]-(oxetan-3-yl)methanone;6-chloro-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1H-indazole;4-[4-(1-methylsulfonylpiperidin-4-yl)-1H-indazol-6-yl]morpholine
CID 161437440

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1H-indole?
The IUPAC name of 6-chloro-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1H-indole (CID 161464826) is 6-chloro-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1H-indole.
What is the SMILES notation for 6-chloro-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1H-indole?
The canonical SMILES for 6-chloro-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1H-indole is CS(=O)(=O)N1CC2CCC1CN2c1cc(Cl)cc2[nH]ccc12.
What is the InChIKey of 6-chloro-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1H-indole?
The InChIKey is AIVIAAKQUYHGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2S/c1-22(20,21)19-9-11-2-3-12(19)8-18(11)15-7-10(16)6-14-13(15)4-5-17-14/h4-7,11-12,17H,2-3,8-9H2,1H3.
What are the key properties of 6-chloro-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1H-indole?
6-chloro-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1H-indole has a molecular weight of 339.85 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1H-indole is sourced from PubChem (CID 161464826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).