ethyl 9-[6-(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)hexyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate

C43H40N6O2 — CID 118881969

IUPACethyl 9-[6-(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)hexyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c3ccccc3n(CCCCCCn3c4ccccc4c4cc(CC)nc(-c5cccnc5)c43)c2c(-c2cccnc2)n1
InChIInChI=1S/C43H40N6O2/c1-3-31-25-34-32-17-7-9-19-37(32)48(41(34)39(46-31)29-15-13-21-44-27-29)23-11-5-6-12-24-49-38-20-10-8-18-33(38)35-26-36(43(50)51-4-2)47-40(42(35)49)30-16-14-22-45-28-30/h7-10,13-22,25-28H,3-6,11-12,23-24H2,1-2H3
InChIKeyLJDIWRQMSZIJMN-UHFFFAOYSA-N
MW672.83 g/mol
LogP9.82
Rot. Bonds12

About ethyl 9-[6-(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)hexyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate

ethyl 9-[6-(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)hexyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate (PubChem CID 118881969) has the molecular formula C43H40N6O2 and a molecular weight of 672.83 g/mol. Its IUPAC name is ethyl 9-[6-(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)hexyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 9-[6-(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)hexyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate
PubChem CID118881969
Molecular FormulaC43H40N6O2
Molecular Weight672.83 g/mol
Exact Mass672.32
IUPAC Nameethyl 9-[6-(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)hexyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c3ccccc3n(CCCCCCn3c4ccccc4c4cc(CC)nc(-c5cccnc5)c43)c2c(-c2cccnc2)n1
InChIInChI=1S/C43H40N6O2/c1-3-31-25-34-32-17-7-9-19-37(32)48(41(34)39(46-31)29-15-13-21-44-27-29)23-11-5-6-12-24-49-38-20-10-8-18-33(38)35-26-36(43(50)51-4-2)47-40(42(35)49)30-16-14-22-45-28-30/h7-10,13-22,25-28H,3-6,11-12,23-24H2,1-2H3
InChIKeyLJDIWRQMSZIJMN-UHFFFAOYSA-N
XLogP9.82
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.83
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 9-[6-(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)hexyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-[6-(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)hexyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl 9-[6-(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)hexyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate (CID 118881969) is ethyl 9-[6-(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)hexyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 9-[6-(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)hexyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl 9-[6-(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)hexyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate is CCOC(=O)c1cc2c3ccccc3n(CCCCCCn3c4ccccc4c4cc(CC)nc(-c5cccnc5)c43)c2c(-c2cccnc2)n1.
What is the InChIKey of ethyl 9-[6-(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)hexyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate?
The InChIKey is LJDIWRQMSZIJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40N6O2/c1-3-31-25-34-32-17-7-9-19-37(32)48(41(34)39(46-31)29-15-13-21-44-27-29)23-11-5-6-12-24-49-38-20-10-8-18-33(38)35-26-36(43(50)51-4-2)47-40(42(35)49)30-16-14-22-45-28-30/h7-10,13-22,25-28H,3-6,11-12,23-24H2,1-2H3.
What are the key properties of ethyl 9-[6-(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)hexyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate?
ethyl 9-[6-(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)hexyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate has a molecular weight of 672.83 g/mol, XLogP of 9.82, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-[6-(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)hexyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 118881969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).