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

C44H40N6O4 — CID 71539242

IUPACethyl 9-[6-(3-ethoxycarbonyl-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(C(=O)OCC)nc(-c5cccnc5)c43)c2c(-c2cccnc2)n1
InChIInChI=1S/C44H40N6O4/c1-3-53-43(51)35-25-33-31-17-7-9-19-37(31)49(41(33)39(47-35)29-15-13-21-45-27-29)23-11-5-6-12-24-50-38-20-10-8-18-32(38)34-26-36(44(52)54-4-2)48-40(42(34)50)30-16-14-22-46-28-30/h7-10,13-22,25-28H,3-6,11-12,23-24H2,1-2H3
InChIKeyIYJCFIVDXHMVCA-UHFFFAOYSA-N
MW716.84 g/mol
LogP9.43
Rot. Bonds13

About ethyl 9-[6-(3-ethoxycarbonyl-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-ethoxycarbonyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)hexyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate (PubChem CID 71539242) has the molecular formula C44H40N6O4 and a molecular weight of 716.84 g/mol. Its IUPAC name is ethyl 9-[6-(3-ethoxycarbonyl-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-ethoxycarbonyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)hexyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate
PubChem CID71539242
Molecular FormulaC44H40N6O4
Molecular Weight716.84 g/mol
Exact Mass716.31
IUPAC Nameethyl 9-[6-(3-ethoxycarbonyl-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(C(=O)OCC)nc(-c5cccnc5)c43)c2c(-c2cccnc2)n1
InChIInChI=1S/C44H40N6O4/c1-3-53-43(51)35-25-33-31-17-7-9-19-37(31)49(41(33)39(47-35)29-15-13-21-45-27-29)23-11-5-6-12-24-50-38-20-10-8-18-32(38)34-26-36(44(52)54-4-2)48-40(42(34)50)30-16-14-22-46-28-30/h7-10,13-22,25-28H,3-6,11-12,23-24H2,1-2H3
InChIKeyIYJCFIVDXHMVCA-UHFFFAOYSA-N
XLogP9.43
TPSA114.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.84
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 9-[6-(3-ethoxycarbonyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)hexyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-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 9-[6-(3-ethoxycarbonyl-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-ethoxycarbonyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)hexyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate (CID 71539242) is ethyl 9-[6-(3-ethoxycarbonyl-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-ethoxycarbonyl-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-ethoxycarbonyl-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(C(=O)OCC)nc(-c5cccnc5)c43)c2c(-c2cccnc2)n1.
What is the InChIKey of ethyl 9-[6-(3-ethoxycarbonyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)hexyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate?
The InChIKey is IYJCFIVDXHMVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40N6O4/c1-3-53-43(51)35-25-33-31-17-7-9-19-37(31)49(41(33)39(47-35)29-15-13-21-45-27-29)23-11-5-6-12-24-50-38-20-10-8-18-32(38)34-26-36(44(52)54-4-2)48-40(42(34)50)30-16-14-22-46-28-30/h7-10,13-22,25-28H,3-6,11-12,23-24H2,1-2H3.
What are the key properties of ethyl 9-[6-(3-ethoxycarbonyl-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-ethoxycarbonyl-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 716.84 g/mol, XLogP of 9.43, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-[6-(3-ethoxycarbonyl-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 71539242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).