About ethyl 9-[(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)methyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate
ethyl 9-[(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)methyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate (PubChem CID 118881984) has the molecular formula C38H30N6O2
and a molecular weight of 602.70 g/mol. Its IUPAC name is ethyl 9-[(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)methyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate.
Molecular Properties
| Compound Name | ethyl 9-[(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)methyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate |
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| PubChem CID | 118881984 |
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| Molecular Formula | C38H30N6O2 |
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| Molecular Weight | 602.70 g/mol |
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| Exact Mass | 602.24 |
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| IUPAC Name | ethyl 9-[(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)methyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate |
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| SMILES | CCOC(=O)c1cc2c3ccccc3n(Cn3c4ccccc4c4cc(CC)nc(-c5cccnc5)c43)c2c(-c2cccnc2)n1 |
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| InChI | InChI=1S/C38H30N6O2/c1-3-26-19-29-27-13-5-7-15-32(27)43(36(29)34(41-26)24-11-9-17-39-21-24)23-44-33-16-8-6-14-28(33)30-20-31(38(45)46-4-2)42-35(37(30)44)25-12-10-18-40-22-25/h5-22H,3-4,23H2,1-2H3 |
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| InChIKey | QGIVVUFVRDDWON-UHFFFAOYSA-N |
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| XLogP | 8.06 |
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| TPSA | 87.72 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 602.70 |
| LogP ≤ 5 | 8.06 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 9-[(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)methyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl 9-[(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)methyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate (CID 118881984) is ethyl 9-[(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)methyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 9-[(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)methyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl 9-[(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)methyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate is CCOC(=O)c1cc2c3ccccc3n(Cn3c4ccccc4c4cc(CC)nc(-c5cccnc5)c43)c2c(-c2cccnc2)n1.
What is the InChIKey of ethyl 9-[(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)methyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate?
The InChIKey is QGIVVUFVRDDWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30N6O2/c1-3-26-19-29-27-13-5-7-15-32(27)43(36(29)34(41-26)24-11-9-17-39-21-24)23-44-33-16-8-6-14-28(33)30-20-31(38(45)46-4-2)42-35(37(30)44)25-12-10-18-40-22-25/h5-22H,3-4,23H2,1-2H3.
What are the key properties of ethyl 9-[(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)methyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate?
ethyl 9-[(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)methyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate has a molecular weight of 602.70 g/mol, XLogP of 8.06, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-[(3-ethyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)methyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 118881984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).