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

C55H60N6O4 — CID 123362914

IUPACethyl 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
SMILESCCOC(=O)C1CC2C=CC1N(CC(C1=CC3C(C(=O)OCC)CC1CN3C1(Cc3c[nH]c4ccccc34)CC3C=CC1CN3Cc1c[nH]c3ccccc13)c1c[nH]c3ccccc13)C2
InChIInChI=1S/C55H60N6O4/c1-3-64-53(62)44-21-34-17-20-51(44)60(29-34)33-47(46-28-58-50-16-10-7-13-42(46)50)43-23-52-45(54(63)65-4-2)22-35(43)31-61(52)55(24-36-26-56-48-14-8-5-11-40(36)48)25-39-19-18-38(55)32-59(39)30-37-27-57-49-15-9-6-12-41(37)49/h5-20,23,26-28,34-35,38-39,44-45,47,51-52,56-58H,3-4,21-22,24-25,29-33H2,1-2H3
InChIKeyNDKUDSVMSSSCDN-UHFFFAOYSA-N
MW869.12 g/mol
LogP8.91
Rot. Bonds13

About 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

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 (PubChem CID 123362914) has the molecular formula C55H60N6O4 and a molecular weight of 869.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID123362914
Molecular FormulaC55H60N6O4
Molecular Weight869.12 g/mol
Exact Mass868.47
IUPAC Nameethyl 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
SMILESCCOC(=O)C1CC2C=CC1N(CC(C1=CC3C(C(=O)OCC)CC1CN3C1(Cc3c[nH]c4ccccc34)CC3C=CC1CN3Cc1c[nH]c3ccccc13)c1c[nH]c3ccccc13)C2
InChIInChI=1S/C55H60N6O4/c1-3-64-53(62)44-21-34-17-20-51(44)60(29-34)33-47(46-28-58-50-16-10-7-13-42(46)50)43-23-52-45(54(63)65-4-2)22-35(43)31-61(52)55(24-36-26-56-48-14-8-5-11-40(36)48)25-39-19-18-38(55)32-59(39)30-37-27-57-49-15-9-6-12-41(37)49/h5-20,23,26-28,34-35,38-39,44-45,47,51-52,56-58H,3-4,21-22,24-25,29-33H2,1-2H3
InChIKeyNDKUDSVMSSSCDN-UHFFFAOYSA-N
XLogP8.91
TPSA109.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.12
LogP ≤ 58.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

19,20-Dihydrotabernamine
CID 44418787
ethyl 1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-(pyridin-2-ylmethyl)piperidine-3-carboxylate
CID 10459315
ethyl (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-(pyridin-2-ylmethyl)piperidine-3-carboxylate
CID 44294881
methyl (1S,12R,14R,15E,18S)-12-[(1R,15R,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-6-yl]-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
CID 134137738
methyl (1R,12S,14R,15S,18R)-15-ethyl-12-[(E)-[(13S,14E)-14-ethylidene-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraen-12-ylidene]methyl]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
CID 145974868
methyl (1R,12S,14R,15S,18R)-15-ethyl-12-[(1R,15R,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-6-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
CID 145975329
3-Piperidinecarboxylic acid, 1-((2R)-2-((2-amino-2-methyl-1-oxopropyl)amino)-3-(1H-indol-3-yl)-1-oxopropyl)-3-(phenylmethyl)-, ethyl ester, (3S)-
CID 9875705
(R)-Cyclohexyl-{(3S,4S)-3-[4-(1H-indol-3-yl)-piperidin-1-ylmethyl]-4-phenyl-pyrrolidin-1-yl}-acetic acid
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Roxburghine
CID 324225
ethyl 1-[(2-methyl-1H-indol-3-yl)-pyridin-2-ylmethyl]piperidine-3-carboxylate
CID 3370345
(R)-1-[(R)-2-(2-Amino-2-methyl-propionylamino)-3-(1H-indol-3-yl)-propionyl]-3-benzyl-piperidine-3-carboxylic acid ethyl ester
CID 10625750
ethyl (3R)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-(pyridin-2-ylmethyl)piperidine-3-carboxylate
CID 44294665

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1CC2C=CC1N(CC(C1=CC3C(C(=O)OCC)CC1CN3C1(Cc3c[nH]c4ccccc34)CC3C=CC1CN3Cc1c[nH]c3ccccc13)c1c[nH]c3ccccc13)C2.
What is the InChIKey of 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?
The InChIKey is NDKUDSVMSSSCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H60N6O4/c1-3-64-53(62)44-21-34-17-20-51(44)60(29-34)33-47(46-28-58-50-16-10-7-13-42(46)50)43-23-52-45(54(63)65-4-2)22-35(43)31-61(52)55(24-36-26-56-48-14-8-5-11-40(36)48)25-39-19-18-38(55)32-59(39)30-37-27-57-49-15-9-6-12-41(37)49/h5-20,23,26-28,34-35,38-39,44-45,47,51-52,56-58H,3-4,21-22,24-25,29-33H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 869.12 g/mol, XLogP of 8.91, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123362914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).