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

C40H48N4O2 — CID 123508327

IUPACethyl 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
SMILESCCOC(=O)C1CC2C=CC1N(C(CCC1CC3C=CCC1N(CCc1c[nH]c4ccccc14)C3)Cc1c[nH]c3ccccc13)C2
InChIInChI=1S/C40H48N4O2/c1-2-46-40(45)35-21-28-14-17-39(35)44(26-28)32(22-31-24-42-37-12-6-4-10-34(31)37)16-15-29-20-27-8-7-13-38(29)43(25-27)19-18-30-23-41-36-11-5-3-9-33(30)36/h3-12,14,17,23-24,27-29,32,35,38-39,41-42H,2,13,15-16,18-22,25-26H2,1H3
InChIKeyGZPLSNICYBWOFS-UHFFFAOYSA-N
MW616.85 g/mol
LogP7.29
Rot. Bonds11

About 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

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 (PubChem CID 123508327) has the molecular formula C40H48N4O2 and a molecular weight of 616.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID123508327
Molecular FormulaC40H48N4O2
Molecular Weight616.85 g/mol
Exact Mass616.38
IUPAC Nameethyl 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
SMILESCCOC(=O)C1CC2C=CC1N(C(CCC1CC3C=CCC1N(CCc1c[nH]c4ccccc14)C3)Cc1c[nH]c3ccccc13)C2
InChIInChI=1S/C40H48N4O2/c1-2-46-40(45)35-21-28-14-17-39(35)44(26-28)32(22-31-24-42-37-12-6-4-10-34(31)37)16-15-29-20-27-8-7-13-38(29)43(25-27)19-18-30-23-41-36-11-5-3-9-33(30)36/h3-12,14,17,23-24,27-29,32,35,38-39,41-42H,2,13,15-16,18-22,25-26H2,1H3
InChIKeyGZPLSNICYBWOFS-UHFFFAOYSA-N
XLogP7.29
TPSA64.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.85
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-(pyridin-2-ylmethyl)piperidine-3-carboxylate
CID 10459315
N1,N8-bis(3-(1-methylpiperidin-4-yl)-1H-indol-5-yl)octanediamide
CID 24881202
N1,N10-bis(3-(1-methylpiperidin-4-yl)-1H-indol-5-yl)decanediamide
CID 24881203
N1,N14-bis(3-(1-methylpiperidin-4-yl)-1H-indol-5-yl)tetradecanediamide
CID 24881204
N1,N16-bis(3-(1-methylpiperidin-4-yl)-1H-indol-5-yl)hexadecanediamide
CID 24881264
N1,N5-bis(3-(1-methylpiperidin-4-yl)-1H-indol-5-yl)glutaramide
CID 24881689
N1,N11-bis(3-(1-methylpiperidin-4-yl)-1H-indol-5-yl)undecanediamide
CID 24881752
N1,N13-bis(3-(1-methylpiperidin-4-yl)-1H-indol-5-yl)tridecanediamide
CID 24881753
N1,N15-bis(3-(1-methylpiperidin-4-yl)-1H-indol-5-yl)pentadecanediamide
CID 24881754
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 (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
ethyl 1-((2-methyl-1H-indol-3-yl)(pyridin-2-yl)methyl)piperidine-4-carboxylate
CID 4276005

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1CC2C=CC1N(C(CCC1CC3C=CCC1N(CCc1c[nH]c4ccccc14)C3)Cc1c[nH]c3ccccc13)C2.
What is the InChIKey of 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?
The InChIKey is GZPLSNICYBWOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N4O2/c1-2-46-40(45)35-21-28-14-17-39(35)44(26-28)32(22-31-24-42-37-12-6-4-10-34(31)37)16-15-29-20-27-8-7-13-38(29)43(25-27)19-18-30-23-41-36-11-5-3-9-33(30)36/h3-12,14,17,23-24,27-29,32,35,38-39,41-42H,2,13,15-16,18-22,25-26H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 616.85 g/mol, XLogP of 7.29, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123508327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).