About 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-[(3R)-3-methylpiperazin-1-yl]indol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one
1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-[(3R)-3-methylpiperazin-1-yl]indol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one (PubChem CID 166166394) has the molecular formula C30H29ClFN5O2
and a molecular weight of 546.05 g/mol. Its IUPAC name is 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-[(3R)-3-methylpiperazin-1-yl]indol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one.
Molecular Properties
| Compound Name | 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-[(3R)-3-methylpiperazin-1-yl]indol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one |
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| PubChem CID | 166166394 |
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| Molecular Formula | C30H29ClFN5O2 |
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| Molecular Weight | 546.05 g/mol |
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| Exact Mass | 545.20 |
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| IUPAC Name | 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-[(3R)-3-methylpiperazin-1-yl]indol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one |
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| SMILES | C[C@@H]1CN(c2cc(-c3cc(F)cc(-c4ccc(-n5ccn(C)c5=O)c(Cl)c4)c3O)cc3c2ccn3C)CCN1 |
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| InChI | InChI=1S/C30H29ClFN5O2/c1-18-17-36(9-7-33-18)28-14-20(13-27-22(28)6-8-34(27)2)24-16-21(32)15-23(29(24)38)19-4-5-26(25(31)12-19)37-11-10-35(3)30(37)39/h4-6,8,10-16,18,33,38H,7,9,17H2,1-3H3/t18-/m1/s1 |
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| InChIKey | DWRDJWVYPZUSRX-GOSISDBHSA-N |
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| XLogP | 5.30 |
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| TPSA | 67.36 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 546.05 |
| LogP ≤ 5 | 5.30 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-[(3R)-3-methylpiperazin-1-yl]indol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one?
The IUPAC name of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-[(3R)-3-methylpiperazin-1-yl]indol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one (CID 166166394) is 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-[(3R)-3-methylpiperazin-1-yl]indol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one.
What is the SMILES notation for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-[(3R)-3-methylpiperazin-1-yl]indol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one?
The canonical SMILES for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-[(3R)-3-methylpiperazin-1-yl]indol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one is C[C@@H]1CN(c2cc(-c3cc(F)cc(-c4ccc(-n5ccn(C)c5=O)c(Cl)c4)c3O)cc3c2ccn3C)CCN1.
What is the InChIKey of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-[(3R)-3-methylpiperazin-1-yl]indol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one?
The InChIKey is DWRDJWVYPZUSRX-GOSISDBHSA-N. The full InChI is InChI=1S/C30H29ClFN5O2/c1-18-17-36(9-7-33-18)28-14-20(13-27-22(28)6-8-34(27)2)24-16-21(32)15-23(29(24)38)19-4-5-26(25(31)12-19)37-11-10-35(3)30(37)39/h4-6,8,10-16,18,33,38H,7,9,17H2,1-3H3/t18-/m1/s1.
What are the key properties of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-[(3R)-3-methylpiperazin-1-yl]indol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one?
1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-[(3R)-3-methylpiperazin-1-yl]indol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one has a molecular weight of 546.05 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-[(3R)-3-methylpiperazin-1-yl]indol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one is sourced from PubChem (CID 166166394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).