About [2-[2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]acetyl] 2-[5-fluoro-3-[(6-fluoroquinolin-2-yl)methyl]-2-methylindol-1-yl]acetate
[2-[2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]acetyl] 2-[5-fluoro-3-[(6-fluoroquinolin-2-yl)methyl]-2-methylindol-1-yl]acetate (PubChem CID 91019157) has the molecular formula C42H32F2N4O3
and a molecular weight of 678.74 g/mol. Its IUPAC name is [2-[2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]acetyl] 2-[5-fluoro-3-[(6-fluoroquinolin-2-yl)methyl]-2-methylindol-1-yl]acetate.
Molecular Properties
| Compound Name | [2-[2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]acetyl] 2-[5-fluoro-3-[(6-fluoroquinolin-2-yl)methyl]-2-methylindol-1-yl]acetate |
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| PubChem CID | 91019157 |
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| Molecular Formula | C42H32F2N4O3 |
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| Molecular Weight | 678.74 g/mol |
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| Exact Mass | 678.24 |
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| IUPAC Name | [2-[2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]acetyl] 2-[5-fluoro-3-[(6-fluoroquinolin-2-yl)methyl]-2-methylindol-1-yl]acetate |
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| SMILES | Cc1c(Cc2ccc3ccccc3n2)c2ccccc2n1CC(=O)OC(=O)Cn1c(C)c(Cc2ccc3cc(F)ccc3n2)c2cc(F)ccc21 |
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| InChI | InChI=1S/C42H32F2N4O3/c1-25-34(21-31-15-11-27-7-3-5-9-37(27)45-31)33-8-4-6-10-39(33)47(25)23-41(49)51-42(50)24-48-26(2)35(36-20-30(44)14-18-40(36)48)22-32-16-12-28-19-29(43)13-17-38(28)46-32/h3-20H,21-24H2,1-2H3 |
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| InChIKey | CQQMCPVGLRQUBA-UHFFFAOYSA-N |
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| XLogP | 8.54 |
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| TPSA | 79.01 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 678.74 |
| LogP ≤ 5 | 8.54 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]acetyl] 2-[5-fluoro-3-[(6-fluoroquinolin-2-yl)methyl]-2-methylindol-1-yl]acetate?
The IUPAC name of [2-[2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]acetyl] 2-[5-fluoro-3-[(6-fluoroquinolin-2-yl)methyl]-2-methylindol-1-yl]acetate (CID 91019157) is [2-[2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]acetyl] 2-[5-fluoro-3-[(6-fluoroquinolin-2-yl)methyl]-2-methylindol-1-yl]acetate.
What is the SMILES notation for [2-[2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]acetyl] 2-[5-fluoro-3-[(6-fluoroquinolin-2-yl)methyl]-2-methylindol-1-yl]acetate?
The canonical SMILES for [2-[2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]acetyl] 2-[5-fluoro-3-[(6-fluoroquinolin-2-yl)methyl]-2-methylindol-1-yl]acetate is Cc1c(Cc2ccc3ccccc3n2)c2ccccc2n1CC(=O)OC(=O)Cn1c(C)c(Cc2ccc3cc(F)ccc3n2)c2cc(F)ccc21.
What is the InChIKey of [2-[2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]acetyl] 2-[5-fluoro-3-[(6-fluoroquinolin-2-yl)methyl]-2-methylindol-1-yl]acetate?
The InChIKey is CQQMCPVGLRQUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32F2N4O3/c1-25-34(21-31-15-11-27-7-3-5-9-37(27)45-31)33-8-4-6-10-39(33)47(25)23-41(49)51-42(50)24-48-26(2)35(36-20-30(44)14-18-40(36)48)22-32-16-12-28-19-29(43)13-17-38(28)46-32/h3-20H,21-24H2,1-2H3.
What are the key properties of [2-[2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]acetyl] 2-[5-fluoro-3-[(6-fluoroquinolin-2-yl)methyl]-2-methylindol-1-yl]acetate?
[2-[2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]acetyl] 2-[5-fluoro-3-[(6-fluoroquinolin-2-yl)methyl]-2-methylindol-1-yl]acetate has a molecular weight of 678.74 g/mol, XLogP of 8.54, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]acetyl] 2-[5-fluoro-3-[(6-fluoroquinolin-2-yl)methyl]-2-methylindol-1-yl]acetate is sourced from PubChem (CID 91019157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).