3-(2-azabicyclo[2.2.2]oct-5-en-2-ylmethyl)-1H-indole;3-[3-(2-azabicyclo[2.2.2]oct-5-en-2-yl)propyl]-1H-indole;3-[2-(6-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;bis(ethyl 2-[2-(1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate)

C93H112N10O4 — CID 159172989

IUPAC3-(2-azabicyclo[2.2.2]oct-5-en-2-ylmethyl)-1H-indole;3-[3-(2-azabicyclo[2.2.2]oct-5-en-2-yl)propyl]-1H-indole;3-[2-(6-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;bis(ethyl 2-[2-(1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate)
SMILESC1=CC2CCC1CN2CCCc1c[nH]c2ccccc12.C1=CC2CCC1CN2Cc1c[nH]c2ccccc12.CCC1=CC2CCC1N(CCc1c[nH]c3ccccc13)C2.CCOC(=O)C1CC2C=CC1N(CCc1c[nH]c3ccccc13)C2.CCOC(=O)C1CC2C=CC1N(CCc1c[nH]c3ccccc13)C2
InChIInChI=1S/2C20H24N2O2.C19H24N2.C18H22N2.C16H18N2/c2*1-2-24-20(23)17-11-14-7-8-19(17)22(13-14)10-9-15-12-21-18-6-4-3-5-16(15)18;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;1-2-6-18-17(5-1)15(12-19-18)4-3-11-20-13-14-7-9-16(20)10-8-14;1-2-4-16-15(3-1)13(9-17-16)11-18-10-12-5-7-14(18)8-6-12/h2*3-8,12,14,17,19,21H,2,9-11,13H2,1H3;3-6,11-12,14,19-20H,2,7-10,13H2,1H3;1-2,5-7,9,12,14,16,19H,3-4,8,10-11,13H2;1-5,7,9,12,14,17H,6,8,10-11H2
InChIKeyKLXRCRWEHSTNEX-UHFFFAOYSA-N
MW1433.98 g/mol
LogP17.51
Rot. Bonds20

About 3-(2-azabicyclo[2.2.2]oct-5-en-2-ylmethyl)-1H-indole;3-[3-(2-azabicyclo[2.2.2]oct-5-en-2-yl)propyl]-1H-indole;3-[2-(6-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;bis(ethyl 2-[2-(1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate)

3-(2-azabicyclo[2.2.2]oct-5-en-2-ylmethyl)-1H-indole;3-[3-(2-azabicyclo[2.2.2]oct-5-en-2-yl)propyl]-1H-indole;3-[2-(6-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;bis(ethyl 2-[2-(1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate) (PubChem CID 159172989) has the molecular formula C93H112N10O4 and a molecular weight of 1433.98 g/mol. Its IUPAC name is 3-(2-azabicyclo[2.2.2]oct-5-en-2-ylmethyl)-1H-indole;3-[3-(2-azabicyclo[2.2.2]oct-5-en-2-yl)propyl]-1H-indole;3-[2-(6-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;bis(ethyl 2-[2-(1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate).

Molecular Properties

Compound Name3-(2-azabicyclo[2.2.2]oct-5-en-2-ylmethyl)-1H-indole;3-[3-(2-azabicyclo[2.2.2]oct-5-en-2-yl)propyl]-1H-indole;3-[2-(6-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;bis(ethyl 2-[2-(1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate)
PubChem CID159172989
Molecular FormulaC93H112N10O4
Molecular Weight1433.98 g/mol
Exact Mass1432.89
IUPAC Name3-(2-azabicyclo[2.2.2]oct-5-en-2-ylmethyl)-1H-indole;3-[3-(2-azabicyclo[2.2.2]oct-5-en-2-yl)propyl]-1H-indole;3-[2-(6-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;bis(ethyl 2-[2-(1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate)
SMILESC1=CC2CCC1CN2CCCc1c[nH]c2ccccc12.C1=CC2CCC1CN2Cc1c[nH]c2ccccc12.CCC1=CC2CCC1N(CCc1c[nH]c3ccccc13)C2.CCOC(=O)C1CC2C=CC1N(CCc1c[nH]c3ccccc13)C2.CCOC(=O)C1CC2C=CC1N(CCc1c[nH]c3ccccc13)C2
InChIInChI=1S/2C20H24N2O2.C19H24N2.C18H22N2.C16H18N2/c2*1-2-24-20(23)17-11-14-7-8-19(17)22(13-14)10-9-15-12-21-18-6-4-3-5-16(15)18;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;1-2-6-18-17(5-1)15(12-19-18)4-3-11-20-13-14-7-9-16(20)10-8-14;1-2-4-16-15(3-1)13(9-17-16)11-18-10-12-5-7-14(18)8-6-12/h2*3-8,12,14,17,19,21H,2,9-11,13H2,1H3;3-6,11-12,14,19-20H,2,7-10,13H2,1H3;1-2,5-7,9,12,14,16,19H,3-4,8,10-11,13H2;1-5,7,9,12,14,17H,6,8,10-11H2
InChIKeyKLXRCRWEHSTNEX-UHFFFAOYSA-N
XLogP17.51
TPSA147.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001433.98
LogP ≤ 517.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-(2-azabicyclo[2.2.2]oct-5-en-2-ylmethyl)-1H-indole;3-[3-(2-azabicyclo[2.2.2]oct-5-en-2-yl)propyl]-1H-indole;3-[2-(6-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;bis(ethyl 2-[2-(1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate) with MolForge

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Related Compounds

(8S)-N-[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]-N-pentyl-5,6,7,8-tetrahydroquinolin-8-amine;1-(4,4-difluoropiperidin-1-yl)-2-[1-[[pentyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone;N-(1-methylpiperidin-4-yl)-2-[1-[[pentyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]acetamide;(8S)-N-[[9-[2-(oxan-4-yl)ethyl]pyrido[3,4-b]indol-1-yl]methyl]-N-pentyl-5,6,7,8-tetrahydroquinolin-8-amine;2-[1-[[pentyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-piperidin-1-ylethanone
CID 160961230
N-[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]-N-pentyl-5,6,7,8-tetrahydroquinolin-8-amine;1-(4,4-difluoropiperidin-1-yl)-2-[1-[[pentyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone;N-(1-methylpiperidin-4-yl)-2-[1-[[pentyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]acetamide;N-[[9-[2-(oxan-4-yl)ethyl]pyrido[3,4-b]indol-1-yl]methyl]-N-pentyl-5,6,7,8-tetrahydroquinolin-8-amine;2-[1-[[pentyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrido[3,4-b]indol-9-yl]-1-piperidin-1-ylethanone
CID 160961231
CID 168327228
CID 168327228
ethyl 2-[2,5-bis(1H-indol-3-ylmethyl)-2-azabicyclo[2.2.2]oct-7-en-5-yl]-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate
CID 71278311
[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl acetate
CID 91036582
tris([(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl acetate);bis(N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-5-oxohexanamide)
CID 91259142
bis(N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide);tris([(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl acetate)
CID 91391159
ethyl 2-[2,5-bis(1H-indol-3-ylmethyl)-2-azabicyclo[2.2.2]oct-7-en-5-yl]-8-[2-(7-ethoxycarbonyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)-1-(1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate
CID 123362914
ethyl 2-[1-(1H-indol-3-yl)-4-[6-[2-(1H-indol-3-yl)ethyl]-6-azabicyclo[3.2.2]non-2-en-9-yl]butan-2-yl]-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate
CID 123508327
Methyl 5-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]pentanoate bromide
CID 137250586
Ethyl 5-[4-(10,15,20-tripyridin-2-yl-21,23-dihydroporphyrin-5-yl)pyridin-1-ium-1-yl]pentanoate bromide
CID 146624028
bis((6aR,9R,10aR)-N-(ethylcarbamoyl)-N-(5-oxohexyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide);pentakis(3-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl acetate)
CID 157072715

Frequently Asked Questions

What is the IUPAC name of 3-(2-azabicyclo[2.2.2]oct-5-en-2-ylmethyl)-1H-indole;3-[3-(2-azabicyclo[2.2.2]oct-5-en-2-yl)propyl]-1H-indole;3-[2-(6-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;bis(ethyl 2-[2-(1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate)?
The IUPAC name of 3-(2-azabicyclo[2.2.2]oct-5-en-2-ylmethyl)-1H-indole;3-[3-(2-azabicyclo[2.2.2]oct-5-en-2-yl)propyl]-1H-indole;3-[2-(6-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;bis(ethyl 2-[2-(1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate) (CID 159172989) is 3-(2-azabicyclo[2.2.2]oct-5-en-2-ylmethyl)-1H-indole;3-[3-(2-azabicyclo[2.2.2]oct-5-en-2-yl)propyl]-1H-indole;3-[2-(6-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;bis(ethyl 2-[2-(1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate).
What is the SMILES notation for 3-(2-azabicyclo[2.2.2]oct-5-en-2-ylmethyl)-1H-indole;3-[3-(2-azabicyclo[2.2.2]oct-5-en-2-yl)propyl]-1H-indole;3-[2-(6-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;bis(ethyl 2-[2-(1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate)?
The canonical SMILES for 3-(2-azabicyclo[2.2.2]oct-5-en-2-ylmethyl)-1H-indole;3-[3-(2-azabicyclo[2.2.2]oct-5-en-2-yl)propyl]-1H-indole;3-[2-(6-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;bis(ethyl 2-[2-(1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate) is C1=CC2CCC1CN2CCCc1c[nH]c2ccccc12.C1=CC2CCC1CN2Cc1c[nH]c2ccccc12.CCC1=CC2CCC1N(CCc1c[nH]c3ccccc13)C2.CCOC(=O)C1CC2C=CC1N(CCc1c[nH]c3ccccc13)C2.CCOC(=O)C1CC2C=CC1N(CCc1c[nH]c3ccccc13)C2.
What is the InChIKey of 3-(2-azabicyclo[2.2.2]oct-5-en-2-ylmethyl)-1H-indole;3-[3-(2-azabicyclo[2.2.2]oct-5-en-2-yl)propyl]-1H-indole;3-[2-(6-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;bis(ethyl 2-[2-(1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate)?
The InChIKey is KLXRCRWEHSTNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H24N2O2.C19H24N2.C18H22N2.C16H18N2/c2*1-2-24-20(23)17-11-14-7-8-19(17)22(13-14)10-9-15-12-21-18-6-4-3-5-16(15)18;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;1-2-6-18-17(5-1)15(12-19-18)4-3-11-20-13-14-7-9-16(20)10-8-14;1-2-4-16-15(3-1)13(9-17-16)11-18-10-12-5-7-14(18)8-6-12/h2*3-8,12,14,17,19,21H,2,9-11,13H2,1H3;3-6,11-12,14,19-20H,2,7-10,13H2,1H3;1-2,5-7,9,12,14,16,19H,3-4,8,10-11,13H2;1-5,7,9,12,14,17H,6,8,10-11H2.
What are the key properties of 3-(2-azabicyclo[2.2.2]oct-5-en-2-ylmethyl)-1H-indole;3-[3-(2-azabicyclo[2.2.2]oct-5-en-2-yl)propyl]-1H-indole;3-[2-(6-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;bis(ethyl 2-[2-(1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate)?
3-(2-azabicyclo[2.2.2]oct-5-en-2-ylmethyl)-1H-indole;3-[3-(2-azabicyclo[2.2.2]oct-5-en-2-yl)propyl]-1H-indole;3-[2-(6-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;bis(ethyl 2-[2-(1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate) has a molecular weight of 1433.98 g/mol, XLogP of 17.51, 20 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-azabicyclo[2.2.2]oct-5-en-2-ylmethyl)-1H-indole;3-[3-(2-azabicyclo[2.2.2]oct-5-en-2-yl)propyl]-1H-indole;3-[2-(6-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1H-indole;bis(ethyl 2-[2-(1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate) is sourced from PubChem (CID 159172989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).