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

C41H34N6O4 — CID 71539946

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

ethyl 9-[3-(3-ethoxycarbonyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)propyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate (PubChem CID 71539946) has the molecular formula C41H34N6O4 and a molecular weight of 674.76 g/mol. Its IUPAC name is ethyl 9-[3-(3-ethoxycarbonyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)propyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 9-[3-(3-ethoxycarbonyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)propyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate
• PubChem CID: 71539946
• Molecular Formula: C41H34N6O4
• Molecular Weight: 674.76 g/mol
• Exact Mass: 674.26
• IUPAC Name: ethyl 9-[3-(3-ethoxycarbonyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)propyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate
• SMILES: CCOC(=O)c1cc2c3ccccc3n(CCCn3c4ccccc4c4cc(C(=O)OCC)nc(-c5cccnc5)c43)c2c(-c2cccnc2)n1
• InChI: InChI=1S/C41H34N6O4/c1-3-50-40(48)32-22-30-28-14-5-7-16-34(28)46(38(30)36(44-32)26-12-9-18-42-24-26)20-11-21-47-35-17-8-6-15-29(35)31-23-33(41(49)51-4-2)45-37(39(31)47)27-13-10-19-43-25-27/h5-10,12-19,22-25H,3-4,11,20-21H2,1-2H3
• InChIKey: KOERYWIRKNHLAZ-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 114.02 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.76
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 9-[3-(3-ethoxycarbonyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)propyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate?

The IUPAC name of ethyl 9-[3-(3-ethoxycarbonyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)propyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate (CID 71539946) is ethyl 9-[3-(3-ethoxycarbonyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)propyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate.

What is the SMILES notation for ethyl 9-[3-(3-ethoxycarbonyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)propyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate?

The canonical SMILES for ethyl 9-[3-(3-ethoxycarbonyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)propyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate is CCOC(=O)c1cc2c3ccccc3n(CCCn3c4ccccc4c4cc(C(=O)OCC)nc(-c5cccnc5)c43)c2c(-c2cccnc2)n1.

What is the InChIKey of ethyl 9-[3-(3-ethoxycarbonyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)propyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate?

The InChIKey is KOERYWIRKNHLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34N6O4/c1-3-50-40(48)32-22-30-28-14-5-7-16-34(28)46(38(30)36(44-32)26-12-9-18-42-24-26)20-11-21-47-35-17-8-6-15-29(35)31-23-33(41(49)51-4-2)45-37(39(31)47)27-13-10-19-43-25-27/h5-10,12-19,22-25H,3-4,11,20-21H2,1-2H3.

What are the key properties of ethyl 9-[3-(3-ethoxycarbonyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)propyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate?

ethyl 9-[3-(3-ethoxycarbonyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)propyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate has a molecular weight of 674.76 g/mol, XLogP of 8.26, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 9-[3-(3-ethoxycarbonyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)propyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 71539946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).