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

C35H38N4O2 — CID 71278311

IUPACethyl 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
SMILESCCOC(=O)C1CC2C=CC1N(C1(Cc3c[nH]c4ccccc34)CC3C=CC1CN3Cc1c[nH]c3ccccc13)C2
InChIInChI=1S/C35H38N4O2/c1-2-41-34(40)30-15-23-11-14-33(30)39(20-23)35(16-24-18-36-31-9-5-3-7-28(24)31)17-27-13-12-26(35)22-38(27)21-25-19-37-32-10-6-4-8-29(25)32/h3-14,18-19,23,26-27,30,33,36-37H,2,15-17,20-22H2,1H3
InChIKeyNMGSJJOOLPSCRS-UHFFFAOYSA-N
MW546.72 g/mol
LogP5.83
Rot. Bonds7

About 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

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 (PubChem CID 71278311) has the molecular formula C35H38N4O2 and a molecular weight of 546.72 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]-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]-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate
PubChem CID71278311
Molecular FormulaC35H38N4O2
Molecular Weight546.72 g/mol
Exact Mass546.30
IUPAC Nameethyl 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
SMILESCCOC(=O)C1CC2C=CC1N(C1(Cc3c[nH]c4ccccc34)CC3C=CC1CN3Cc1c[nH]c3ccccc13)C2
InChIInChI=1S/C35H38N4O2/c1-2-41-34(40)30-15-23-11-14-33(30)39(20-23)35(16-24-18-36-31-9-5-3-7-28(24)31)17-27-13-12-26(35)22-38(27)21-25-19-37-32-10-6-4-8-29(25)32/h3-14,18-19,23,26-27,30,33,36-37H,2,15-17,20-22H2,1H3
InChIKeyNMGSJJOOLPSCRS-UHFFFAOYSA-N
XLogP5.83
TPSA64.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.72
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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]-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-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]-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate (CID 71278311) is 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.
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]-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]-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate is CCOC(=O)C1CC2C=CC1N(C1(Cc3c[nH]c4ccccc34)CC3C=CC1CN3Cc1c[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]-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate?
The InChIKey is NMGSJJOOLPSCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O2/c1-2-41-34(40)30-15-23-11-14-33(30)39(20-23)35(16-24-18-36-31-9-5-3-7-28(24)31)17-27-13-12-26(35)22-38(27)21-25-19-37-32-10-6-4-8-29(25)32/h3-14,18-19,23,26-27,30,33,36-37H,2,15-17,20-22H2,1H3.
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]-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]-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate has a molecular weight of 546.72 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 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]-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate is sourced from PubChem (CID 71278311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).