2-[2-(1-benzothiophen-3-yl)ethyl]-7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-ene;3-[2-(7-benzyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(6-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1-(4-methylphenyl)sulfonylindole;3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-6-fluoro-1H-indole;3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-7-fluoro-1H-indole;5-fluoro-3-[2-(7-methyl-7-propyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;methane

C170H210F3N15O2S2 — CID 158485571

IUPAC2-[2-(1-benzothiophen-3-yl)ethyl]-7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-ene;3-[2-(7-benzyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(6-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1-(4-methylphenyl)sulfonylindole;3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-6-fluoro-1H-indole;3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-7-fluoro-1H-indole;5-fluoro-3-[2-(7-methyl-7-propyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;methane
SMILESC.C1=CC2C(Cc3ccccc3)CC1CN2CCc1c[nH]c2ccccc12.CCC1(C)CC2C=CC1N(CCc1c[nH]c3c(F)cccc13)C2.CCC1(C)CC2C=CC1N(CCc1c[nH]c3cc(F)ccc13)C2.CCC1(C)CC2C=CC1N(CCc1csc3ccccc13)C2.CCC1=CC2CCC1N(CCc1c[nH]c3ccccc13)C2.CCC1CC2C=CC1N(CCc1c[nH]c3ccccc13)C2.CCC1CC2C=CC1N(CCc1cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc13)C2.CCCC1(C)CC2C=CC1N(CCc1c[nH]c3ccc(F)cc13)C2
InChIInChI=1S/C26H30N2O2S.C24H26N2.C21H27FN2.2C20H25FN2.C20H25NS.2C19H24N2.CH4/c1-3-21-16-20-10-13-25(21)27(17-20)15-14-22-18-28(26-7-5-4-6-24(22)26)31(29,30)23-11-8-19(2)9-12-23;1-2-6-18(7-3-1)14-21-15-19-10-11-24(21)26(17-19)13-12-20-16-25-23-9-5-4-8-22(20)23;1-3-9-21(2)12-15-4-7-20(21)24(14-15)10-8-16-13-23-19-6-5-17(22)11-18(16)19;1-3-20(2)11-14-4-7-19(20)23(13-14)9-8-15-12-22-18-10-16(21)5-6-17(15)18;1-3-20(2)11-14-7-8-18(20)23(13-14)10-9-15-12-22-19-16(15)5-4-6-17(19)21;1-3-20(2)12-15-8-9-19(20)21(13-15)11-10-16-14-22-18-7-5-4-6-17(16)18;2*1-2-15-11-14-7-8-19(15)21(13-14)10-9-16-12-20-18-6-4-3-5-17(16)18;/h4-13,18,20-21,25H,3,14-17H2,1-2H3;1-11,16,19,21,24-25H,12-15,17H2;4-7,11,13,15,20,23H,3,8-10,12,14H2,1-2H3;4-7,10,12,14,19,22H,3,8-9,11,13H2,1-2H3;4-8,12,14,18,22H,3,9-11,13H2,1-2H3;4-9,14-15,19H,3,10-13H2,1-2H3;3-6,11-12,14,19-20H,2,7-10,13H2,1H3;3-8,12,14-15,19-20H,2,9-11,13H2,1H3;1H4
InChIKeyHIBBZFPFTLMZNU-UHFFFAOYSA-N
MW2616.78 g/mol
LogP37.71
Rot. Bonds36

About 2-[2-(1-benzothiophen-3-yl)ethyl]-7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-ene;3-[2-(7-benzyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(6-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1-(4-methylphenyl)sulfonylindole;3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-6-fluoro-1H-indole;3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-7-fluoro-1H-indole;5-fluoro-3-[2-(7-methyl-7-propyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;methane

2-[2-(1-benzothiophen-3-yl)ethyl]-7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-ene;3-[2-(7-benzyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(6-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1-(4-methylphenyl)sulfonylindole;3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-6-fluoro-1H-indole;3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-7-fluoro-1H-indole;5-fluoro-3-[2-(7-methyl-7-propyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;methane (PubChem CID 158485571) has the molecular formula C170H210F3N15O2S2 and a molecular weight of 2616.78 g/mol. Its IUPAC name is 2-[2-(1-benzothiophen-3-yl)ethyl]-7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-ene;3-[2-(7-benzyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(6-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1-(4-methylphenyl)sulfonylindole;3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-6-fluoro-1H-indole;3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-7-fluoro-1H-indole;5-fluoro-3-[2-(7-methyl-7-propyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;methane.

Molecular Properties

Compound Name2-[2-(1-benzothiophen-3-yl)ethyl]-7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-ene;3-[2-(7-benzyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(6-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1-(4-methylphenyl)sulfonylindole;3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-6-fluoro-1H-indole;3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-7-fluoro-1H-indole;5-fluoro-3-[2-(7-methyl-7-propyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;methane
PubChem CID158485571
Molecular FormulaC170H210F3N15O2S2
Molecular Weight2616.78 g/mol
Exact Mass2614.62
IUPAC Name2-[2-(1-benzothiophen-3-yl)ethyl]-7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-ene;3-[2-(7-benzyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(6-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1-(4-methylphenyl)sulfonylindole;3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-6-fluoro-1H-indole;3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-7-fluoro-1H-indole;5-fluoro-3-[2-(7-methyl-7-propyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;methane
SMILESC.C1=CC2C(Cc3ccccc3)CC1CN2CCc1c[nH]c2ccccc12.CCC1(C)CC2C=CC1N(CCc1c[nH]c3c(F)cccc13)C2.CCC1(C)CC2C=CC1N(CCc1c[nH]c3cc(F)ccc13)C2.CCC1(C)CC2C=CC1N(CCc1csc3ccccc13)C2.CCC1=CC2CCC1N(CCc1c[nH]c3ccccc13)C2.CCC1CC2C=CC1N(CCc1c[nH]c3ccccc13)C2.CCC1CC2C=CC1N(CCc1cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc13)C2.CCCC1(C)CC2C=CC1N(CCc1c[nH]c3ccc(F)cc13)C2
InChIInChI=1S/C26H30N2O2S.C24H26N2.C21H27FN2.2C20H25FN2.C20H25NS.2C19H24N2.CH4/c1-3-21-16-20-10-13-25(21)27(17-20)15-14-22-18-28(26-7-5-4-6-24(22)26)31(29,30)23-11-8-19(2)9-12-23;1-2-6-18(7-3-1)14-21-15-19-10-11-24(21)26(17-19)13-12-20-16-25-23-9-5-4-8-22(20)23;1-3-9-21(2)12-15-4-7-20(21)24(14-15)10-8-16-13-23-19-6-5-17(22)11-18(16)19;1-3-20(2)11-14-4-7-19(20)23(13-14)9-8-15-12-22-18-10-16(21)5-6-17(15)18;1-3-20(2)11-14-7-8-18(20)23(13-14)10-9-15-12-22-19-16(15)5-4-6-17(19)21;1-3-20(2)12-15-8-9-19(20)21(13-15)11-10-16-14-22-18-7-5-4-6-17(16)18;2*1-2-15-11-14-7-8-19(15)21(13-14)10-9-16-12-20-18-6-4-3-5-17(16)18;/h4-13,18,20-21,25H,3,14-17H2,1-2H3;1-11,16,19,21,24-25H,12-15,17H2;4-7,11,13,15,20,23H,3,8-10,12,14H2,1-2H3;4-7,10,12,14,19,22H,3,8-9,11,13H2,1-2H3;4-8,12,14,18,22H,3,9-11,13H2,1-2H3;4-9,14-15,19H,3,10-13H2,1-2H3;3-6,11-12,14,19-20H,2,7-10,13H2,1H3;3-8,12,14-15,19-20H,2,9-11,13H2,1H3;1H4
InChIKeyHIBBZFPFTLMZNU-UHFFFAOYSA-N
XLogP37.71
TPSA159.73 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds36
Heavy Atoms192
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002616.78
LogP ≤ 537.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[2-(1-benzothiophen-3-yl)ethyl]-7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-ene;3-[2-(7-benzyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(6-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1-(4-methylphenyl)sulfonylindole;3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-6-fluoro-1H-indole;3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-7-fluoro-1H-indole;5-fluoro-3-[2-(7-methyl-7-propyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;methane with MolForge

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Related Compounds

4-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]benzenesulfonamide;5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]thiophene-2-sulfonamide;2,8-dimethyl-5-[(E)-2-(6-propyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-[6-(trifluoromethyl)-3-pyridinyl]prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 158791361
3-[1-(benzenesulfonyl)piperidin-4-yl]-6-fluoro-1H-indole;3-[1-(1,1-difluoroethylsulfonyl)piperidin-4-yl]-6-fluoro-1H-indole;4-(1H-indol-3-yl)-N,N-dimethylpiperazine-1-sulfonamide;N-[[4-(1H-indol-3-yl)piperazin-1-yl]-methylidene-oxo-lambda6-sulfanyl]methanamine
CID 160538619
3-[[3-(3-ethylsulfonylphenyl)pyrrolidin-1-yl]methyl]-1H-indole;3-[[3-(3-methylsulfinylphenyl)pyrrolidin-1-yl]methyl]-1H-indole;3-[[3-(3-methylsulfonylphenyl)pyrrolidin-1-yl]methyl]-1H-indole;3-[[3-(3-thiophen-2-ylsulfonylphenyl)pyrrolidin-1-yl]methyl]-1H-indole;3-[[3-[3-(2,2,2-trifluoroethylsulfonyl)phenyl]pyrrolidin-1-yl]methyl]-1H-indole;3-[[3-[3-(trifluoromethylsulfonyl)phenyl]pyrrolidin-1-yl]methyl]-1H-indole
CID 160834162
6,9-dimethyl-5-[3-(1-methylindol-5-yl)-5-[[8-methyl-4-[2-(4-methylsulfonylphenyl)thiophen-3-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]methyl]-2-pyridinyl]-3-[[6-(1-methylindol-5-yl)-5-(2,6,9-trimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl)-2-pyridinyl]methyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole
CID 123570981
1-(benzenesulfonyl)-N-benzyl-N-piperidin-4-ylindol-5-amine;N-(1-benzothiophen-5-yl)-N-[(3-methylsulfonylphenyl)methyl]piperidin-4-amine;N-[(3-fluorophenyl)methyl]-N-piperidin-4-yl-1H-indazol-5-amine;3-[[1H-indol-5-yl(piperidin-4-yl)amino]methyl]benzenesulfonamide;N-[(3-methylsulfonylphenyl)methyl]-N-piperidin-4-yl-1H-indol-5-amine
CID 157553490
3-(1-benzothiophen-5-yl)-3-benzylpyrrolidine;5-[(3R)-3-benzylpyrrolidin-3-yl]-1H-indole;5-(3-benzylpyrrolidin-3-yl)-1H-indole-3-carbonitrile;5-(3-benzylpyrrolidin-3-yl)-1-methylindole;5-(3-benzylpyrrolidin-3-yl)-1-methylsulfonylindole;5-[[3-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1H-indole;5-[3-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1H-indole-3-carbonitrile
CID 157580524
butylbenzene;3-ethyl-1-benzothiophene;3-ethyl-5-fluoro-1H-indole;3-ethyl-1H-indole;3-ethyl-1-methylindole;3-ethyl-2-methyl-1H-indole;1-methyl-3-propan-2-ylindole;2-methyl-3-propan-2-yl-1H-indole;3-propan-2-yl-1-benzothiophene;bis(3-propan-2-yl-1H-indole);propylbenzene
CID 157732181
2,8-Dimethyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,8-dimethyl-6-[2-(6-methyl-3-pyridinyl)ethynyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,8-dimethyl-6-(2-pyridin-4-ylethynyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,8-dimethyl-6-(2-thiophen-2-ylethynyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 158538038
2-[2-(1-benzothiophen-3-yl)ethyl]-7-benzyl-2-azabicyclo[2.2.2]oct-5-ene;2-[2-(1-benzothiophen-3-yl)ethyl]-7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-ene;bis(3-[2-(6-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole);3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-4-fluoro-1H-indole;3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-6-fluoro-1H-indole;3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-7-fluoro-1H-indole;5-fluoro-3-[2-(7-methyl-7-propyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;methane
CID 158875715
N-(1-benzothiophen-5-yl)-N-[(3-methylsulfonylphenyl)methyl]piperidin-4-amine;3-[[1H-indol-5-yl(piperidin-4-yl)amino]methyl]benzenesulfonamide;3-[[1H-indol-5-yl(piperidin-4-yl)amino]methyl]-N,N-dimethylbenzenesulfonamide;N-[3-[[1H-indol-5-yl(piperidin-4-yl)amino]methyl]phenyl]methanesulfonamide;3-[[(1-methylindol-5-yl)-piperidin-4-ylamino]methyl]benzenesulfonamide
CID 158937845
bis(3-(2-ethyl-1-methylsulfonylpiperidin-4-yl)-1H-indole);bis(3-(4-ethyl-1-methylsulfonylpiperidin-4-yl)-1H-indole);[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-lambda6-sulfane
CID 159065979
3-[4-(amino-methylidene-oxo-lambda6-sulfanyl)piperazin-1-yl]-1H-indole;3-[1-(benzenesulfonyl)piperidin-4-yl]-6-fluoro-1H-indole;3-(2,2-dimethyl-1-methylsulfonylpiperidin-4-yl)-6-fluoro-1H-indole;3-(3-ethynyl-4-methylsulfonylpiperazin-1-yl)-1H-indole
CID 159147857

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzothiophen-3-yl)ethyl]-7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-ene;3-[2-(7-benzyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(6-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1-(4-methylphenyl)sulfonylindole;3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-6-fluoro-1H-indole;3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-7-fluoro-1H-indole;5-fluoro-3-[2-(7-methyl-7-propyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;methane?
The IUPAC name of 2-[2-(1-benzothiophen-3-yl)ethyl]-7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-ene;3-[2-(7-benzyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(6-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1-(4-methylphenyl)sulfonylindole;3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-6-fluoro-1H-indole;3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-7-fluoro-1H-indole;5-fluoro-3-[2-(7-methyl-7-propyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;methane (CID 158485571) is 2-[2-(1-benzothiophen-3-yl)ethyl]-7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-ene;3-[2-(7-benzyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(6-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1-(4-methylphenyl)sulfonylindole;3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-6-fluoro-1H-indole;3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-7-fluoro-1H-indole;5-fluoro-3-[2-(7-methyl-7-propyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;methane.
What is the SMILES notation for 2-[2-(1-benzothiophen-3-yl)ethyl]-7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-ene;3-[2-(7-benzyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(6-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1-(4-methylphenyl)sulfonylindole;3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-6-fluoro-1H-indole;3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-7-fluoro-1H-indole;5-fluoro-3-[2-(7-methyl-7-propyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;methane?
The canonical SMILES for 2-[2-(1-benzothiophen-3-yl)ethyl]-7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-ene;3-[2-(7-benzyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(6-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1-(4-methylphenyl)sulfonylindole;3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-6-fluoro-1H-indole;3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-7-fluoro-1H-indole;5-fluoro-3-[2-(7-methyl-7-propyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;methane is C.C1=CC2C(Cc3ccccc3)CC1CN2CCc1c[nH]c2ccccc12.CCC1(C)CC2C=CC1N(CCc1c[nH]c3c(F)cccc13)C2.CCC1(C)CC2C=CC1N(CCc1c[nH]c3cc(F)ccc13)C2.CCC1(C)CC2C=CC1N(CCc1csc3ccccc13)C2.CCC1=CC2CCC1N(CCc1c[nH]c3ccccc13)C2.CCC1CC2C=CC1N(CCc1c[nH]c3ccccc13)C2.CCC1CC2C=CC1N(CCc1cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc13)C2.CCCC1(C)CC2C=CC1N(CCc1c[nH]c3ccc(F)cc13)C2.
What is the InChIKey of 2-[2-(1-benzothiophen-3-yl)ethyl]-7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-ene;3-[2-(7-benzyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(6-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1-(4-methylphenyl)sulfonylindole;3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-6-fluoro-1H-indole;3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-7-fluoro-1H-indole;5-fluoro-3-[2-(7-methyl-7-propyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;methane?
The InChIKey is HIBBZFPFTLMZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2S.C24H26N2.C21H27FN2.2C20H25FN2.C20H25NS.2C19H24N2.CH4/c1-3-21-16-20-10-13-25(21)27(17-20)15-14-22-18-28(26-7-5-4-6-24(22)26)31(29,30)23-11-8-19(2)9-12-23;1-2-6-18(7-3-1)14-21-15-19-10-11-24(21)26(17-19)13-12-20-16-25-23-9-5-4-8-22(20)23;1-3-9-21(2)12-15-4-7-20(21)24(14-15)10-8-16-13-23-19-6-5-17(22)11-18(16)19;1-3-20(2)11-14-4-7-19(20)23(13-14)9-8-15-12-22-18-10-16(21)5-6-17(15)18;1-3-20(2)11-14-7-8-18(20)23(13-14)10-9-15-12-22-19-16(15)5-4-6-17(19)21;1-3-20(2)12-15-8-9-19(20)21(13-15)11-10-16-14-22-18-7-5-4-6-17(16)18;2*1-2-15-11-14-7-8-19(15)21(13-14)10-9-16-12-20-18-6-4-3-5-17(16)18;/h4-13,18,20-21,25H,3,14-17H2,1-2H3;1-11,16,19,21,24-25H,12-15,17H2;4-7,11,13,15,20,23H,3,8-10,12,14H2,1-2H3;4-7,10,12,14,19,22H,3,8-9,11,13H2,1-2H3;4-8,12,14,18,22H,3,9-11,13H2,1-2H3;4-9,14-15,19H,3,10-13H2,1-2H3;3-6,11-12,14,19-20H,2,7-10,13H2,1H3;3-8,12,14-15,19-20H,2,9-11,13H2,1H3;1H4.
What are the key properties of 2-[2-(1-benzothiophen-3-yl)ethyl]-7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-ene;3-[2-(7-benzyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(6-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1-(4-methylphenyl)sulfonylindole;3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-6-fluoro-1H-indole;3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-7-fluoro-1H-indole;5-fluoro-3-[2-(7-methyl-7-propyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;methane?
2-[2-(1-benzothiophen-3-yl)ethyl]-7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-ene;3-[2-(7-benzyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(6-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1-(4-methylphenyl)sulfonylindole;3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-6-fluoro-1H-indole;3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-7-fluoro-1H-indole;5-fluoro-3-[2-(7-methyl-7-propyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;methane has a molecular weight of 2616.78 g/mol, XLogP of 37.71, 36 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzothiophen-3-yl)ethyl]-7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-ene;3-[2-(7-benzyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(6-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1-(4-methylphenyl)sulfonylindole;3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-6-fluoro-1H-indole;3-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-7-fluoro-1H-indole;5-fluoro-3-[2-(7-methyl-7-propyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;methane is sourced from PubChem (CID 158485571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).