About 7-[6-[3-[[6-(3-phenylmethoxyprop-1-ynyl)-3-pyridinyl]oxy]cyclobutyl]oxy-3-pyridinyl]-5H-pyrido[4,3-b]indole
7-[6-[3-[[6-(3-phenylmethoxyprop-1-ynyl)-3-pyridinyl]oxy]cyclobutyl]oxy-3-pyridinyl]-5H-pyrido[4,3-b]indole (PubChem CID 134581735) has the molecular formula C35H28N4O3
and a molecular weight of 552.63 g/mol. Its IUPAC name is 7-[6-[3-[[6-(3-phenylmethoxyprop-1-ynyl)-3-pyridinyl]oxy]cyclobutyl]oxy-3-pyridinyl]-5H-pyrido[4,3-b]indole.
Molecular Properties
| Compound Name | 7-[6-[3-[[6-(3-phenylmethoxyprop-1-ynyl)-3-pyridinyl]oxy]cyclobutyl]oxy-3-pyridinyl]-5H-pyrido[4,3-b]indole |
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| PubChem CID | 134581735 |
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| Molecular Formula | C35H28N4O3 |
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| Molecular Weight | 552.63 g/mol |
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| Exact Mass | 552.22 |
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| IUPAC Name | 7-[6-[3-[[6-(3-phenylmethoxyprop-1-ynyl)-3-pyridinyl]oxy]cyclobutyl]oxy-3-pyridinyl]-5H-pyrido[4,3-b]indole |
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| SMILES | C(#Cc1ccc(OC2CC(Oc3ccc(-c4ccc5c(c4)[nH]c4ccncc45)cn3)C2)cn1)COCc1ccccc1 |
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| InChI | InChI=1S/C35H28N4O3/c1-2-5-24(6-3-1)23-40-16-4-7-27-10-11-28(21-37-27)41-29-18-30(19-29)42-35-13-9-26(20-38-35)25-8-12-31-32-22-36-15-14-33(32)39-34(31)17-25/h1-3,5-6,8-15,17,20-22,29-30,39H,16,18-19,23H2 |
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| InChIKey | PNIDARZRJRKQKI-UHFFFAOYSA-N |
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| XLogP | 6.73 |
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| TPSA | 82.15 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 552.63 |
| LogP ≤ 5 | 6.73 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 7-[6-[3-[[6-(3-phenylmethoxyprop-1-ynyl)-3-pyridinyl]oxy]cyclobutyl]oxy-3-pyridinyl]-5H-pyrido[4,3-b]indole?
The IUPAC name of 7-[6-[3-[[6-(3-phenylmethoxyprop-1-ynyl)-3-pyridinyl]oxy]cyclobutyl]oxy-3-pyridinyl]-5H-pyrido[4,3-b]indole (CID 134581735) is 7-[6-[3-[[6-(3-phenylmethoxyprop-1-ynyl)-3-pyridinyl]oxy]cyclobutyl]oxy-3-pyridinyl]-5H-pyrido[4,3-b]indole.
What is the SMILES notation for 7-[6-[3-[[6-(3-phenylmethoxyprop-1-ynyl)-3-pyridinyl]oxy]cyclobutyl]oxy-3-pyridinyl]-5H-pyrido[4,3-b]indole?
The canonical SMILES for 7-[6-[3-[[6-(3-phenylmethoxyprop-1-ynyl)-3-pyridinyl]oxy]cyclobutyl]oxy-3-pyridinyl]-5H-pyrido[4,3-b]indole is C(#Cc1ccc(OC2CC(Oc3ccc(-c4ccc5c(c4)[nH]c4ccncc45)cn3)C2)cn1)COCc1ccccc1.
What is the InChIKey of 7-[6-[3-[[6-(3-phenylmethoxyprop-1-ynyl)-3-pyridinyl]oxy]cyclobutyl]oxy-3-pyridinyl]-5H-pyrido[4,3-b]indole?
The InChIKey is PNIDARZRJRKQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N4O3/c1-2-5-24(6-3-1)23-40-16-4-7-27-10-11-28(21-37-27)41-29-18-30(19-29)42-35-13-9-26(20-38-35)25-8-12-31-32-22-36-15-14-33(32)39-34(31)17-25/h1-3,5-6,8-15,17,20-22,29-30,39H,16,18-19,23H2.
What are the key properties of 7-[6-[3-[[6-(3-phenylmethoxyprop-1-ynyl)-3-pyridinyl]oxy]cyclobutyl]oxy-3-pyridinyl]-5H-pyrido[4,3-b]indole?
7-[6-[3-[[6-(3-phenylmethoxyprop-1-ynyl)-3-pyridinyl]oxy]cyclobutyl]oxy-3-pyridinyl]-5H-pyrido[4,3-b]indole has a molecular weight of 552.63 g/mol, XLogP of 6.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-[3-[[6-(3-phenylmethoxyprop-1-ynyl)-3-pyridinyl]oxy]cyclobutyl]oxy-3-pyridinyl]-5H-pyrido[4,3-b]indole is sourced from PubChem (CID 134581735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).