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

C128H169FN12 — CID 157464598

IUPAC3-[2-(7-benzyl-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]-6-fluoro-1H-indole;2-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)methyl]-1H-indole;3-[3-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)propyl]-1H-indole;methane;3-[2-(7-methyl-7-propyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole
SMILESC.C.C.C1=CC2C(Cc3ccccc3)CC1CN2CCc1c[nH]c2ccccc12.CCC1(C)CC2C=CC1N(CCCc1c[nH]c3ccccc13)C2.CCC1(C)CC2C=CC1N(CCc1c[nH]c3cc(F)ccc13)C2.CCC1(C)CC2C=CC1N(CCc1cc3ccccc3[nH]1)C2.CCC1(C)CC2C=CC1N(Cc1c[nH]c3ccccc13)C2.CCCC1(C)CC2C=CC1N(CCc1c[nH]c3ccccc13)C2
InChIInChI=1S/C24H26N2.2C21H28N2.C20H25FN2.C20H26N2.C19H24N2.3CH4/c1-2-6-18(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;1-3-21(2)13-16-10-11-20(21)23(15-16)12-6-7-17-14-22-19-9-5-4-8-18(17)19;1-3-11-21(2)13-16-8-9-20(21)23(15-16)12-10-17-14-22-19-7-5-4-6-18(17)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)13-15-8-9-19(20)22(14-15)11-10-17-12-16-6-4-5-7-18(16)21-17;1-3-19(2)10-14-8-9-18(19)21(12-14)13-15-11-20-17-7-5-4-6-16(15)17;;;/h1-11,16,19,21,24-25H,12-15,17H2;4-5,8-11,14,16,20,22H,3,6-7,12-13,15H2,1-2H3;4-9,14,16,20,22H,3,10-13,15H2,1-2H3;4-7,10,12,14,19,22H,3,8-9,11,13H2,1-2H3;4-9,12,15,19,21H,3,10-11,13-14H2,1-2H3;4-9,11,14,18,20H,3,10,12-13H2,1-2H3;3*1H4
InChIKeyBUHYWRFFNXOLFB-UHFFFAOYSA-N
MW1894.84 g/mol
LogP29.55
Rot. Bonds26

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

3-[2-(7-benzyl-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]-6-fluoro-1H-indole;2-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)methyl]-1H-indole;3-[3-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)propyl]-1H-indole;methane;3-[2-(7-methyl-7-propyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole (PubChem CID 157464598) has the molecular formula C128H169FN12 and a molecular weight of 1894.84 g/mol. Its IUPAC name is 3-[2-(7-benzyl-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]-6-fluoro-1H-indole;2-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)methyl]-1H-indole;3-[3-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)propyl]-1H-indole;methane;3-[2-(7-methyl-7-propyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole.

Molecular Properties

Compound Name3-[2-(7-benzyl-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]-6-fluoro-1H-indole;2-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)methyl]-1H-indole;3-[3-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)propyl]-1H-indole;methane;3-[2-(7-methyl-7-propyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole
PubChem CID157464598
Molecular FormulaC128H169FN12
Molecular Weight1894.84 g/mol
Exact Mass1893.36
IUPAC Name3-[2-(7-benzyl-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]-6-fluoro-1H-indole;2-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)methyl]-1H-indole;3-[3-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)propyl]-1H-indole;methane;3-[2-(7-methyl-7-propyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole
SMILESC.C.C.C1=CC2C(Cc3ccccc3)CC1CN2CCc1c[nH]c2ccccc12.CCC1(C)CC2C=CC1N(CCCc1c[nH]c3ccccc13)C2.CCC1(C)CC2C=CC1N(CCc1c[nH]c3cc(F)ccc13)C2.CCC1(C)CC2C=CC1N(CCc1cc3ccccc3[nH]1)C2.CCC1(C)CC2C=CC1N(Cc1c[nH]c3ccccc13)C2.CCCC1(C)CC2C=CC1N(CCc1c[nH]c3ccccc13)C2
InChIInChI=1S/C24H26N2.2C21H28N2.C20H25FN2.C20H26N2.C19H24N2.3CH4/c1-2-6-18(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;1-3-21(2)13-16-10-11-20(21)23(15-16)12-6-7-17-14-22-19-9-5-4-8-18(17)19;1-3-11-21(2)13-16-8-9-20(21)23(15-16)12-10-17-14-22-19-7-5-4-6-18(17)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)13-15-8-9-19(20)22(14-15)11-10-17-12-16-6-4-5-7-18(16)21-17;1-3-19(2)10-14-8-9-18(19)21(12-14)13-15-11-20-17-7-5-4-6-16(15)17;;;/h1-11,16,19,21,24-25H,12-15,17H2;4-5,8-11,14,16,20,22H,3,6-7,12-13,15H2,1-2H3;4-9,14,16,20,22H,3,10-13,15H2,1-2H3;4-7,10,12,14,19,22H,3,8-9,11,13H2,1-2H3;4-9,12,15,19,21H,3,10-11,13-14H2,1-2H3;4-9,11,14,18,20H,3,10,12-13H2,1-2H3;3*1H4
InChIKeyBUHYWRFFNXOLFB-UHFFFAOYSA-N
XLogP29.55
TPSA114.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001894.84
LogP ≤ 529.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

1,4-Bis(di(1h-indol-3-yl)methyl)benzene
CID 15637613
3-[[5-[bis(1H-indol-3-yl)methyl]-2-pyridinyl]-(1H-indol-3-yl)methyl]-1H-indole
CID 127035572
3-[[5-[bis(5-fluoro-1H-indol-3-yl)methyl]-2-pyridinyl]-(5-fluoro-1H-indol-3-yl)methyl]-5-fluoro-1H-indole
CID 127035573
3-[[6-[bis(5-fluoro-1H-indol-3-yl)methyl]-2-pyridinyl]-(5-fluoro-1H-indol-3-yl)methyl]-5-fluoro-1H-indole
CID 127035751
5,15-Bis(1-methylpyridin-1-ium-3-yl)-10,20-bis(1-methylquinolin-1-ium-3-yl)-21,23-dihydroporphyrin tetrachloride
CID 135407668
5-(1-Methylpyridin-1-ium-3-yl)-10,15,20-tris(1-methylquinolin-1-ium-3-yl)-21,22-dihydroporphyrin tetrachloride
CID 136136564
3-[bis(1H-indol-3-yl)methyl]-1-(4-fluorophenyl)-9H-pyrido[3,4-b]indole
CID 145951579
3-[[3-[bis(1H-indol-3-yl)methyl]phenyl]-(1H-indol-3-yl)methyl]-1H-indole
CID 57326685
US11247985, Table 3.112
CID 140939164
5,10,15,20-Tetrakis(1-methylquinolin-1-ium-4-yl)-21,22-dihydroporphyrin tetrachloride
CID 44359638
5,10,15,20-Tetrakis(1-methylquinolin-1-ium-3-yl)-21,22-dihydroporphyrin tetrachloride
CID 44359786
3-[(5-amino-1H-indol-3-yl)-[4-[bis(5-amino-1H-indol-3-yl)methyl]phenyl]methyl]-1H-indol-5-amine
CID 57326885

Frequently Asked Questions

What is the IUPAC name of 3-[2-(7-benzyl-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]-6-fluoro-1H-indole;2-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)methyl]-1H-indole;3-[3-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)propyl]-1H-indole;methane;3-[2-(7-methyl-7-propyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole?
The IUPAC name of 3-[2-(7-benzyl-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]-6-fluoro-1H-indole;2-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)methyl]-1H-indole;3-[3-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)propyl]-1H-indole;methane;3-[2-(7-methyl-7-propyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole (CID 157464598) is 3-[2-(7-benzyl-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]-6-fluoro-1H-indole;2-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)methyl]-1H-indole;3-[3-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)propyl]-1H-indole;methane;3-[2-(7-methyl-7-propyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole.
What is the SMILES notation for 3-[2-(7-benzyl-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]-6-fluoro-1H-indole;2-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)methyl]-1H-indole;3-[3-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)propyl]-1H-indole;methane;3-[2-(7-methyl-7-propyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole?
The canonical SMILES for 3-[2-(7-benzyl-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]-6-fluoro-1H-indole;2-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)methyl]-1H-indole;3-[3-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)propyl]-1H-indole;methane;3-[2-(7-methyl-7-propyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole is C.C.C.C1=CC2C(Cc3ccccc3)CC1CN2CCc1c[nH]c2ccccc12.CCC1(C)CC2C=CC1N(CCCc1c[nH]c3ccccc13)C2.CCC1(C)CC2C=CC1N(CCc1c[nH]c3cc(F)ccc13)C2.CCC1(C)CC2C=CC1N(CCc1cc3ccccc3[nH]1)C2.CCC1(C)CC2C=CC1N(Cc1c[nH]c3ccccc13)C2.CCCC1(C)CC2C=CC1N(CCc1c[nH]c3ccccc13)C2.
What is the InChIKey of 3-[2-(7-benzyl-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]-6-fluoro-1H-indole;2-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)methyl]-1H-indole;3-[3-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)propyl]-1H-indole;methane;3-[2-(7-methyl-7-propyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole?
The InChIKey is BUHYWRFFNXOLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2.2C21H28N2.C20H25FN2.C20H26N2.C19H24N2.3CH4/c1-2-6-18(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;1-3-21(2)13-16-10-11-20(21)23(15-16)12-6-7-17-14-22-19-9-5-4-8-18(17)19;1-3-11-21(2)13-16-8-9-20(21)23(15-16)12-10-17-14-22-19-7-5-4-6-18(17)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)13-15-8-9-19(20)22(14-15)11-10-17-12-16-6-4-5-7-18(16)21-17;1-3-19(2)10-14-8-9-18(19)21(12-14)13-15-11-20-17-7-5-4-6-16(15)17;;;/h1-11,16,19,21,24-25H,12-15,17H2;4-5,8-11,14,16,20,22H,3,6-7,12-13,15H2,1-2H3;4-9,14,16,20,22H,3,10-13,15H2,1-2H3;4-7,10,12,14,19,22H,3,8-9,11,13H2,1-2H3;4-9,12,15,19,21H,3,10-11,13-14H2,1-2H3;4-9,11,14,18,20H,3,10,12-13H2,1-2H3;3*1H4.
What are the key properties of 3-[2-(7-benzyl-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]-6-fluoro-1H-indole;2-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)methyl]-1H-indole;3-[3-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)propyl]-1H-indole;methane;3-[2-(7-methyl-7-propyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole?
3-[2-(7-benzyl-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]-6-fluoro-1H-indole;2-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)methyl]-1H-indole;3-[3-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)propyl]-1H-indole;methane;3-[2-(7-methyl-7-propyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole has a molecular weight of 1894.84 g/mol, XLogP of 29.55, 26 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(7-benzyl-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]-6-fluoro-1H-indole;2-[2-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;3-[(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)methyl]-1H-indole;3-[3-(7-ethyl-7-methyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)propyl]-1H-indole;methane;3-[2-(7-methyl-7-propyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole is sourced from PubChem (CID 157464598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).