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

C40H34N6O2 — CID 118881966

About ethyl 9-[3-(3-ethyl-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-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)propyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate (PubChem CID 118881966) has the molecular formula C40H34N6O2 and a molecular weight of 630.75 g/mol. Its IUPAC name is ethyl 9-[3-(3-ethyl-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-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)propyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate
• PubChem CID: 118881966
• Molecular Formula: C40H34N6O2
• Molecular Weight: 630.75 g/mol
• Exact Mass: 630.27
• IUPAC Name: ethyl 9-[3-(3-ethyl-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(CC)nc(-c5cccnc5)c43)c2c(-c2cccnc2)n1
• InChI: InChI=1S/C40H34N6O2/c1-3-28-22-31-29-14-5-7-16-34(29)45(38(31)36(43-28)26-12-9-18-41-24-26)20-11-21-46-35-17-8-6-15-30(35)32-23-33(40(47)48-4-2)44-37(39(32)46)27-13-10-19-42-25-27/h5-10,12-19,22-25H,3-4,11,20-21H2,1-2H3
• InChIKey: DFPIYNSNBDPJAM-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 87.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.75
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 9-[3-(3-ethyl-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-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)propyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate (CID 118881966) is ethyl 9-[3-(3-ethyl-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-ethyl-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-ethyl-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(CC)nc(-c5cccnc5)c43)c2c(-c2cccnc2)n1.

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

The InChIKey is DFPIYNSNBDPJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N6O2/c1-3-28-22-31-29-14-5-7-16-34(29)45(38(31)36(43-28)26-12-9-18-41-24-26)20-11-21-46-35-17-8-6-15-30(35)32-23-33(40(47)48-4-2)44-37(39(32)46)27-13-10-19-42-25-27/h5-10,12-19,22-25H,3-4,11,20-21H2,1-2H3.

What are the key properties of ethyl 9-[3-(3-ethyl-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-ethyl-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 630.75 g/mol, XLogP of 8.65, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 9-[3-(3-ethyl-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 118881966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).