3-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-5-methylsulfanyl-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-5-(trifluoromethyl)-1H-indole

C62H71ClF4N8S — CID 158569900

IUPAC3-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-5-methylsulfanyl-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-5-(trifluoromethyl)-1H-indole
SMILESCSc1ccc2[nH]cc(C3CN4CCC3CC4)c2c1.Clc1ccc2[nH]cc(C3CN4CCC3CC4)c2c1.FC(F)(F)c1ccc2[nH]cc(C3CN4CCC3CC4)c2c1.Fc1ccc2[nH]cc(C3CN4CCC3CC4)c2c1
InChIInChI=1S/C16H17F3N2.C16H20N2S.C15H17ClN2.C15H17FN2/c17-16(18,19)11-1-2-15-12(7-11)13(8-20-15)14-9-21-5-3-10(14)4-6-21;1-19-12-2-3-16-13(8-12)14(9-17-16)15-10-18-6-4-11(15)5-7-18;2*16-11-1-2-15-12(7-11)13(8-17-15)14-9-18-5-3-10(14)4-6-18/h1-2,7-8,10,14,20H,3-6,9H2;2-3,8-9,11,15,17H,4-7,10H2,1H3;2*1-2,7-8,10,14,17H,3-6,9H2
InChIKeyHRYIJMZTBLHFNK-UHFFFAOYSA-N
MW1071.82 g/mol
LogP14.44
Rot. Bonds5

About 3-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-5-methylsulfanyl-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-5-(trifluoromethyl)-1H-indole

3-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-5-methylsulfanyl-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-5-(trifluoromethyl)-1H-indole (PubChem CID 158569900) has the molecular formula C62H71ClF4N8S and a molecular weight of 1071.82 g/mol. Its IUPAC name is 3-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-5-methylsulfanyl-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-5-(trifluoromethyl)-1H-indole.

Molecular Properties

Compound Name3-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-5-methylsulfanyl-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-5-(trifluoromethyl)-1H-indole
PubChem CID158569900
Molecular FormulaC62H71ClF4N8S
Molecular Weight1071.82 g/mol
Exact Mass1070.51
IUPAC Name3-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-5-methylsulfanyl-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-5-(trifluoromethyl)-1H-indole
SMILESCSc1ccc2[nH]cc(C3CN4CCC3CC4)c2c1.Clc1ccc2[nH]cc(C3CN4CCC3CC4)c2c1.FC(F)(F)c1ccc2[nH]cc(C3CN4CCC3CC4)c2c1.Fc1ccc2[nH]cc(C3CN4CCC3CC4)c2c1
InChIInChI=1S/C16H17F3N2.C16H20N2S.C15H17ClN2.C15H17FN2/c17-16(18,19)11-1-2-15-12(7-11)13(8-20-15)14-9-21-5-3-10(14)4-6-21;1-19-12-2-3-16-13(8-12)14(9-17-16)15-10-18-6-4-11(15)5-7-18;2*16-11-1-2-15-12(7-11)13(8-17-15)14-9-18-5-3-10(14)4-6-18/h1-2,7-8,10,14,20H,3-6,9H2;2-3,8-9,11,15,17H,4-7,10H2,1H3;2*1-2,7-8,10,14,17H,3-6,9H2
InChIKeyHRYIJMZTBLHFNK-UHFFFAOYSA-N
XLogP14.44
TPSA76.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001071.82
LogP ≤ 514.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-5-methylsulfanyl-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-5-(trifluoromethyl)-1H-indole with MolForge

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Related Compounds

[4-(6-chloro-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-lambda6-sulfane;[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-lambda6-sulfane;[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-lambda6-sulfane;5,6-difluoro-3-(1-methylsulfonylpiperidin-4-yl)-1H-indole;methyl-methylidene-oxo-[4-[5-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-lambda6-sulfane
CID 157136724
3-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-2-methyl-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-2-methyl-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-5-(trifluoromethyl)-1H-indole
CID 158054305
3-[1-(amino-methylidene-oxo-lambda6-sulfanyl)piperidin-4-yl]-6-fluoro-1H-indole;[4-(5-chloro-6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-methyl-methylidene-oxo-lambda6-sulfane;[4-(6-chloro-5-fluoro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-lambda6-sulfane;[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-lambda6-sulfane;methyl-methylidene-oxo-[4-[5-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]-lambda6-sulfane
CID 160900274
3-[1-(3-chlorophenyl)-2-pyridin-2-ylethyl]-2-methyl-1H-indole;3-[1-(3-fluorophenyl)-2-pyridin-2-ylethyl]-2-methyl-1H-indole;3-[1-(4-fluorophenyl)-2-pyridin-2-ylethyl]-2-methyl-1H-indole;2-methyl-3-[1-(4-propan-2-ylphenyl)-2-pyridin-2-ylethyl]-1H-indole
CID 157907348
2-(5-chloro-7-methyl-1H-indol-3-yl)quinoline;2-(5,6-difluoro-3H-inden-1-yl)-6-methylquinoline;bis(2-(5,7-dimethyl-1H-indol-3-yl)quinoline);bis(2-(4-fluoro-5-methyl-3H-inden-1-yl)quinoline);2-(5-fluoro-7-methyl-1H-indol-3-yl)quinoline;bis(2-(7-methyl-1H-indol-3-yl)quinoline);dihydrochloride
CID 157972957
4-chloro-3-piperidin-4-yl-1H-indole;5-chloro-3-piperidin-4-yl-1H-indole;4-fluoro-3-piperidin-4-yl-1H-indole;5-fluoro-3-piperidin-4-yl-1H-indole
CID 159653206
8-chloro-2,5-dimethyl-6-[2-(6-methyl-3-pyridinyl)ethynyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2-[2-(2,8-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-6-yl)ethynyl]-1,3-thiazole;2,5,8-trimethyl-6-[(E)-2-(6-methyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,5,8-trimethyl-6-(2-pyridin-4-ylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 160508312
1'-Benzylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine];1'-[(3-chloro-2,4-difluorophenyl)methyl]-6-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine];6-methyl-1'-[(2,3,4,5,6-pentafluorophenyl)methyl]spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine];6-methyl-1'-[(3,4,5-trifluorophenyl)methyl]spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]
CID 167699241

Frequently Asked Questions

What is the IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-5-methylsulfanyl-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-5-(trifluoromethyl)-1H-indole?
The IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-5-methylsulfanyl-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-5-(trifluoromethyl)-1H-indole (CID 158569900) is 3-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-5-methylsulfanyl-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-5-(trifluoromethyl)-1H-indole.
What is the SMILES notation for 3-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-5-methylsulfanyl-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-5-(trifluoromethyl)-1H-indole?
The canonical SMILES for 3-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-5-methylsulfanyl-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-5-(trifluoromethyl)-1H-indole is CSc1ccc2[nH]cc(C3CN4CCC3CC4)c2c1.Clc1ccc2[nH]cc(C3CN4CCC3CC4)c2c1.FC(F)(F)c1ccc2[nH]cc(C3CN4CCC3CC4)c2c1.Fc1ccc2[nH]cc(C3CN4CCC3CC4)c2c1.
What is the InChIKey of 3-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-5-methylsulfanyl-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-5-(trifluoromethyl)-1H-indole?
The InChIKey is HRYIJMZTBLHFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2.C16H20N2S.C15H17ClN2.C15H17FN2/c17-16(18,19)11-1-2-15-12(7-11)13(8-20-15)14-9-21-5-3-10(14)4-6-21;1-19-12-2-3-16-13(8-12)14(9-17-16)15-10-18-6-4-11(15)5-7-18;2*16-11-1-2-15-12(7-11)13(8-17-15)14-9-18-5-3-10(14)4-6-18/h1-2,7-8,10,14,20H,3-6,9H2;2-3,8-9,11,15,17H,4-7,10H2,1H3;2*1-2,7-8,10,14,17H,3-6,9H2.
What are the key properties of 3-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-5-methylsulfanyl-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-5-(trifluoromethyl)-1H-indole?
3-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-5-methylsulfanyl-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-5-(trifluoromethyl)-1H-indole has a molecular weight of 1071.82 g/mol, XLogP of 14.44, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-5-methylsulfanyl-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-5-(trifluoromethyl)-1H-indole is sourced from PubChem (CID 158569900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).