About 6-nitrooxyhexyl 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-(quinolin-2-ylmethoxy)indol-3-yl]acetate
6-nitrooxyhexyl 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-(quinolin-2-ylmethoxy)indol-3-yl]acetate (PubChem CID 25154434) has the molecular formula C34H34ClN3O6
and a molecular weight of 616.11 g/mol. Its IUPAC name is 6-nitrooxyhexyl 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-(quinolin-2-ylmethoxy)indol-3-yl]acetate.
Molecular Properties
| Compound Name | 6-nitrooxyhexyl 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-(quinolin-2-ylmethoxy)indol-3-yl]acetate |
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| PubChem CID | 25154434 |
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| Molecular Formula | C34H34ClN3O6 |
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| Molecular Weight | 616.11 g/mol |
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| Exact Mass | 615.21 |
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| IUPAC Name | 6-nitrooxyhexyl 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-(quinolin-2-ylmethoxy)indol-3-yl]acetate |
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| SMILES | Cc1c(CC(=O)OCCCCCCO[N+](=O)[O-])c2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(Cl)cc1 |
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| InChI | InChI=1S/C34H34ClN3O6/c1-24-30(21-34(39)42-18-6-2-3-7-19-44-38(40)41)31-20-29(43-23-28-15-12-26-8-4-5-9-32(26)36-28)16-17-33(31)37(24)22-25-10-13-27(35)14-11-25/h4-5,8-17,20H,2-3,6-7,18-19,21-23H2,1H3 |
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| InChIKey | OOGMXQOLQYOZRC-UHFFFAOYSA-N |
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| XLogP | 7.63 |
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| TPSA | 105.72 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 616.11 |
| LogP ≤ 5 | 7.63 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-nitrooxyhexyl 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-(quinolin-2-ylmethoxy)indol-3-yl]acetate?
The IUPAC name of 6-nitrooxyhexyl 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-(quinolin-2-ylmethoxy)indol-3-yl]acetate (CID 25154434) is 6-nitrooxyhexyl 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-(quinolin-2-ylmethoxy)indol-3-yl]acetate.
What is the SMILES notation for 6-nitrooxyhexyl 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-(quinolin-2-ylmethoxy)indol-3-yl]acetate?
The canonical SMILES for 6-nitrooxyhexyl 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-(quinolin-2-ylmethoxy)indol-3-yl]acetate is Cc1c(CC(=O)OCCCCCCO[N+](=O)[O-])c2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(Cl)cc1.
What is the InChIKey of 6-nitrooxyhexyl 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-(quinolin-2-ylmethoxy)indol-3-yl]acetate?
The InChIKey is OOGMXQOLQYOZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClN3O6/c1-24-30(21-34(39)42-18-6-2-3-7-19-44-38(40)41)31-20-29(43-23-28-15-12-26-8-4-5-9-32(26)36-28)16-17-33(31)37(24)22-25-10-13-27(35)14-11-25/h4-5,8-17,20H,2-3,6-7,18-19,21-23H2,1H3.
What are the key properties of 6-nitrooxyhexyl 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-(quinolin-2-ylmethoxy)indol-3-yl]acetate?
6-nitrooxyhexyl 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-(quinolin-2-ylmethoxy)indol-3-yl]acetate has a molecular weight of 616.11 g/mol, XLogP of 7.63, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitrooxyhexyl 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-(quinolin-2-ylmethoxy)indol-3-yl]acetate is sourced from PubChem (CID 25154434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).