About 7-[6-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylic acid
7-[6-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylic acid (PubChem CID 151565462) has the molecular formula C27H31N3O8
and a molecular weight of 525.56 g/mol. Its IUPAC name is 7-[6-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylic acid.
Molecular Properties
| Compound Name | 7-[6-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylic acid |
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| PubChem CID | 151565462 |
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| Molecular Formula | C27H31N3O8 |
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| Molecular Weight | 525.56 g/mol |
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| Exact Mass | 525.21 |
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| IUPAC Name | 7-[6-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylic acid |
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| SMILES | O=C(O)n1c2ccncc2c2ccc(-c3ccc(OCCOCCOCCOCCOCCO)nc3)cc21 |
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| InChI | InChI=1S/C27H31N3O8/c31-7-8-34-9-10-35-11-12-36-13-14-37-15-16-38-26-4-2-21(18-29-26)20-1-3-22-23-19-28-6-5-24(23)30(27(32)33)25(22)17-20/h1-6,17-19,31H,7-16H2,(H,32,33) |
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| InChIKey | QDILGBYNDHJDAJ-UHFFFAOYSA-N |
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| XLogP | 3.22 |
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| TPSA | 134.39 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 525.56 |
| LogP ≤ 5 | 3.22 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 7-[6-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylic acid?
The IUPAC name of 7-[6-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylic acid (CID 151565462) is 7-[6-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylic acid.
What is the SMILES notation for 7-[6-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylic acid?
The canonical SMILES for 7-[6-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylic acid is O=C(O)n1c2ccncc2c2ccc(-c3ccc(OCCOCCOCCOCCOCCO)nc3)cc21.
What is the InChIKey of 7-[6-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylic acid?
The InChIKey is QDILGBYNDHJDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O8/c31-7-8-34-9-10-35-11-12-36-13-14-37-15-16-38-26-4-2-21(18-29-26)20-1-3-22-23-19-28-6-5-24(23)30(27(32)33)25(22)17-20/h1-6,17-19,31H,7-16H2,(H,32,33).
What are the key properties of 7-[6-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylic acid?
7-[6-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylic acid has a molecular weight of 525.56 g/mol, XLogP of 3.22, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylic acid is sourced from PubChem (CID 151565462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).