About 2-[4-chloro-2-[(1S)-6-fluoro-2-[(1-methylindazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
2-[4-chloro-2-[(1S)-6-fluoro-2-[(1-methylindazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (PubChem CID 66654202) has the molecular formula C27H23ClFN3O5
and a molecular weight of 523.95 g/mol. Its IUPAC name is 2-[4-chloro-2-[(1S)-6-fluoro-2-[(1-methylindazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.
Molecular Properties
| Compound Name | 2-[4-chloro-2-[(1S)-6-fluoro-2-[(1-methylindazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid |
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| PubChem CID | 66654202 |
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| Molecular Formula | C27H23ClFN3O5 |
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| Molecular Weight | 523.95 g/mol |
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| Exact Mass | 523.13 |
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| IUPAC Name | 2-[4-chloro-2-[(1S)-6-fluoro-2-[(1-methylindazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid |
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| SMILES | Cn1nc(COC(=O)N2CCc3cc(F)ccc3[C@H]2c2cc(Cl)ccc2OCC(=O)O)c2ccccc21 |
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| InChI | InChI=1S/C27H23ClFN3O5/c1-31-23-5-3-2-4-20(23)22(30-31)14-37-27(35)32-11-10-16-12-18(29)7-8-19(16)26(32)21-13-17(28)6-9-24(21)36-15-25(33)34/h2-9,12-13,26H,10-11,14-15H2,1H3,(H,33,34)/t26-/m0/s1 |
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| InChIKey | PHVOERDAUIJPJA-SANMLTNESA-N |
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| XLogP | 5.11 |
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| TPSA | 93.89 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 523.95 |
| LogP ≤ 5 | 5.11 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-chloro-2-[(1S)-6-fluoro-2-[(1-methylindazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[(1S)-6-fluoro-2-[(1-methylindazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (CID 66654202) is 2-[4-chloro-2-[(1S)-6-fluoro-2-[(1-methylindazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[(1S)-6-fluoro-2-[(1-methylindazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[(1S)-6-fluoro-2-[(1-methylindazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is Cn1nc(COC(=O)N2CCc3cc(F)ccc3[C@H]2c2cc(Cl)ccc2OCC(=O)O)c2ccccc21.
What is the InChIKey of 2-[4-chloro-2-[(1S)-6-fluoro-2-[(1-methylindazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The InChIKey is PHVOERDAUIJPJA-SANMLTNESA-N. The full InChI is InChI=1S/C27H23ClFN3O5/c1-31-23-5-3-2-4-20(23)22(30-31)14-37-27(35)32-11-10-16-12-18(29)7-8-19(16)26(32)21-13-17(28)6-9-24(21)36-15-25(33)34/h2-9,12-13,26H,10-11,14-15H2,1H3,(H,33,34)/t26-/m0/s1.
What are the key properties of 2-[4-chloro-2-[(1S)-6-fluoro-2-[(1-methylindazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
2-[4-chloro-2-[(1S)-6-fluoro-2-[(1-methylindazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid has a molecular weight of 523.95 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[(1S)-6-fluoro-2-[(1-methylindazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 66654202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).