About 2-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole
2-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole (PubChem CID 162162659) has the molecular formula C29H22ClFN6O
and a molecular weight of 524.99 g/mol. Its IUPAC name is 2-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole.
Molecular Properties
| Compound Name | 2-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole |
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| PubChem CID | 162162659 |
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| Molecular Formula | C29H22ClFN6O |
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| Molecular Weight | 524.99 g/mol |
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| Exact Mass | 524.15 |
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| IUPAC Name | 2-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole |
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| SMILES | Cc1ccc2c(c1)N=C([C@H](Cc1ccccc1)c1ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]1[O-])C2 |
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| InChI | InChI=1S/C29H22ClFN6O/c1-18-7-8-20-15-25(33-24(20)13-18)22(14-19-5-3-2-4-6-19)26-11-9-21(16-37(26)38)28-27(36-17-32-34-35-36)12-10-23(30)29(28)31/h2-13,16-17,22H,14-15H2,1H3/t22-/m0/s1 |
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| InChIKey | XCEHXRMARHRRRN-QFIPXVFZSA-N |
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| XLogP | 5.72 |
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| TPSA | 82.90 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 524.99 |
| LogP ≤ 5 | 5.72 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole?
The IUPAC name of 2-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole (CID 162162659) is 2-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole.
What is the SMILES notation for 2-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole?
The canonical SMILES for 2-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole is Cc1ccc2c(c1)N=C([C@H](Cc1ccccc1)c1ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]1[O-])C2.
What is the InChIKey of 2-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole?
The InChIKey is XCEHXRMARHRRRN-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H22ClFN6O/c1-18-7-8-20-15-25(33-24(20)13-18)22(14-19-5-3-2-4-6-19)26-11-9-21(16-37(26)38)28-27(36-17-32-34-35-36)12-10-23(30)29(28)31/h2-13,16-17,22H,14-15H2,1H3/t22-/m0/s1.
What are the key properties of 2-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole?
2-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole has a molecular weight of 524.99 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-6-methyl-3H-indole is sourced from PubChem (CID 162162659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).