6-(6-fluoro-1H-indol-3-yl)-2-(1-methylsulfonylpiperidin-4-yl)-3H-indole

C22H22FN3O2S — CID 160852416

IUPAC6-(6-fluoro-1H-indol-3-yl)-2-(1-methylsulfonylpiperidin-4-yl)-3H-indole
SMILESCS(=O)(=O)N1CCC(C2=Nc3cc(-c4c[nH]c5cc(F)ccc45)ccc3C2)CC1
InChIInChI=1S/C22H22FN3O2S/c1-29(27,28)26-8-6-14(7-9-26)20-11-16-3-2-15(10-21(16)25-20)19-13-24-22-12-17(23)4-5-18(19)22/h2-5,10,12-14,24H,6-9,11H2,1H3
InChIKeySJKUGNKNIUKNIU-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.27
Rot. Bonds3

About 6-(6-fluoro-1H-indol-3-yl)-2-(1-methylsulfonylpiperidin-4-yl)-3H-indole

6-(6-fluoro-1H-indol-3-yl)-2-(1-methylsulfonylpiperidin-4-yl)-3H-indole (PubChem CID 160852416) has the molecular formula C22H22FN3O2S and a molecular weight of 411.50 g/mol. Its IUPAC name is 6-(6-fluoro-1H-indol-3-yl)-2-(1-methylsulfonylpiperidin-4-yl)-3H-indole.

Molecular Properties

Compound Name6-(6-fluoro-1H-indol-3-yl)-2-(1-methylsulfonylpiperidin-4-yl)-3H-indole
PubChem CID160852416
Molecular FormulaC22H22FN3O2S
Molecular Weight411.50 g/mol
Exact Mass411.14
IUPAC Name6-(6-fluoro-1H-indol-3-yl)-2-(1-methylsulfonylpiperidin-4-yl)-3H-indole
SMILESCS(=O)(=O)N1CCC(C2=Nc3cc(-c4c[nH]c5cc(F)ccc45)ccc3C2)CC1
InChIInChI=1S/C22H22FN3O2S/c1-29(27,28)26-8-6-14(7-9-26)20-11-16-3-2-15(10-21(16)25-20)19-13-24-22-12-17(23)4-5-18(19)22/h2-5,10,12-14,24H,6-9,11H2,1H3
InChIKeySJKUGNKNIUKNIU-UHFFFAOYSA-N
XLogP4.27
TPSA65.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-fluoro-3-(1-methylsulfonylpiperidin-4-yl)-1H-indole
CID 97064531
6-(6-fluoro-1H-indol-3-yl)-2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-1,3-benzoxazole
CID 118382606
1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpyrrolidin-3-ol
CID 126583951
6-fluoro-3-[1-(1-methylsulfonylpiperidin-2-yl)pyrazol-4-yl]-1H-indole
CID 118060455
6-fluoro-3-[1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]pyrazol-4-yl]-1H-indole
CID 118060605
6-fluoro-3-(6-piperazin-1-ylsulfonyl-3-pyridinyl)-1H-indole
CID 91827423
2-(6-fluoro-1H-indol-3-yl)-N-(1-methylsulfonylpyrrolidin-3-yl)acetamide
CID 138003196
2-[(1,1-dimethylpiperidin-1-ium-4-yl)methyl]-5-(6-fluoro-1H-indol-3-yl)-3H-indole
CID 123428741
3-[3,5-dimethyl-1-(piperidin-4-ylmethyl)pyrazol-4-yl]-6-fluoro-1H-indole;6-fluoro-3-[1-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazol-4-yl]-1H-indole
CID 161239350
6-(6-fluoro-1H-indol-3-yl)-2,3-dihydro-1,2-benzothiazole 1,1-dioxide
CID 118400716
5-(6-fluoro-1H-indol-3-yl)-2,3-dihydro-1,2-benzothiazole 1,1-dioxide
CID 118382430
6-fluoro-3-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]-1H-indole
CID 113087664

Frequently Asked Questions

What is the IUPAC name of 6-(6-fluoro-1H-indol-3-yl)-2-(1-methylsulfonylpiperidin-4-yl)-3H-indole?
The IUPAC name of 6-(6-fluoro-1H-indol-3-yl)-2-(1-methylsulfonylpiperidin-4-yl)-3H-indole (CID 160852416) is 6-(6-fluoro-1H-indol-3-yl)-2-(1-methylsulfonylpiperidin-4-yl)-3H-indole.
What is the SMILES notation for 6-(6-fluoro-1H-indol-3-yl)-2-(1-methylsulfonylpiperidin-4-yl)-3H-indole?
The canonical SMILES for 6-(6-fluoro-1H-indol-3-yl)-2-(1-methylsulfonylpiperidin-4-yl)-3H-indole is CS(=O)(=O)N1CCC(C2=Nc3cc(-c4c[nH]c5cc(F)ccc45)ccc3C2)CC1.
What is the InChIKey of 6-(6-fluoro-1H-indol-3-yl)-2-(1-methylsulfonylpiperidin-4-yl)-3H-indole?
The InChIKey is SJKUGNKNIUKNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2S/c1-29(27,28)26-8-6-14(7-9-26)20-11-16-3-2-15(10-21(16)25-20)19-13-24-22-12-17(23)4-5-18(19)22/h2-5,10,12-14,24H,6-9,11H2,1H3.
What are the key properties of 6-(6-fluoro-1H-indol-3-yl)-2-(1-methylsulfonylpiperidin-4-yl)-3H-indole?
6-(6-fluoro-1H-indol-3-yl)-2-(1-methylsulfonylpiperidin-4-yl)-3H-indole has a molecular weight of 411.50 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-fluoro-1H-indol-3-yl)-2-(1-methylsulfonylpiperidin-4-yl)-3H-indole is sourced from PubChem (CID 160852416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).