About 2-[4-[(2Z)-2-[5-[4-(2-cyclobutylphenyl)phenyl]-6-fluoro-2-oxo-1H-indol-3-ylidene]ethyl]phenyl]acetic acid;methane
2-[4-[(2Z)-2-[5-[4-(2-cyclobutylphenyl)phenyl]-6-fluoro-2-oxo-1H-indol-3-ylidene]ethyl]phenyl]acetic acid;methane (PubChem CID 144760494) has the molecular formula C35H32FNO3
and a molecular weight of 533.64 g/mol. Its IUPAC name is 2-[4-[(2Z)-2-[5-[4-(2-cyclobutylphenyl)phenyl]-6-fluoro-2-oxo-1H-indol-3-ylidene]ethyl]phenyl]acetic acid;methane.
Molecular Properties
| Compound Name | 2-[4-[(2Z)-2-[5-[4-(2-cyclobutylphenyl)phenyl]-6-fluoro-2-oxo-1H-indol-3-ylidene]ethyl]phenyl]acetic acid;methane |
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| PubChem CID | 144760494 |
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| Molecular Formula | C35H32FNO3 |
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| Molecular Weight | 533.64 g/mol |
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| Exact Mass | 533.24 |
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| IUPAC Name | 2-[4-[(2Z)-2-[5-[4-(2-cyclobutylphenyl)phenyl]-6-fluoro-2-oxo-1H-indol-3-ylidene]ethyl]phenyl]acetic acid;methane |
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| SMILES | C.O=C(O)Cc1ccc(C/C=C2\C(=O)Nc3cc(F)c(-c4ccc(-c5ccccc5C5CCC5)cc4)cc32)cc1 |
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| InChI | InChI=1S/C34H28FNO3.CH4/c35-31-20-32-30(28(34(39)36-32)17-12-21-8-10-22(11-9-21)18-33(37)38)19-29(31)25-15-13-24(14-16-25)27-7-2-1-6-26(27)23-4-3-5-23;/h1-2,6-11,13-17,19-20,23H,3-5,12,18H2,(H,36,39)(H,37,38);1H4/b28-17-; |
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| InChIKey | SCLVUZUGJISQFJ-OZFXCFOSSA-N |
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| XLogP | 8.27 |
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| TPSA | 66.40 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 533.64 |
| LogP ≤ 5 | 8.27 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[(2Z)-2-[5-[4-(2-cyclobutylphenyl)phenyl]-6-fluoro-2-oxo-1H-indol-3-ylidene]ethyl]phenyl]acetic acid;methane?
The IUPAC name of 2-[4-[(2Z)-2-[5-[4-(2-cyclobutylphenyl)phenyl]-6-fluoro-2-oxo-1H-indol-3-ylidene]ethyl]phenyl]acetic acid;methane (CID 144760494) is 2-[4-[(2Z)-2-[5-[4-(2-cyclobutylphenyl)phenyl]-6-fluoro-2-oxo-1H-indol-3-ylidene]ethyl]phenyl]acetic acid;methane.
What is the SMILES notation for 2-[4-[(2Z)-2-[5-[4-(2-cyclobutylphenyl)phenyl]-6-fluoro-2-oxo-1H-indol-3-ylidene]ethyl]phenyl]acetic acid;methane?
The canonical SMILES for 2-[4-[(2Z)-2-[5-[4-(2-cyclobutylphenyl)phenyl]-6-fluoro-2-oxo-1H-indol-3-ylidene]ethyl]phenyl]acetic acid;methane is C.O=C(O)Cc1ccc(C/C=C2\C(=O)Nc3cc(F)c(-c4ccc(-c5ccccc5C5CCC5)cc4)cc32)cc1.
What is the InChIKey of 2-[4-[(2Z)-2-[5-[4-(2-cyclobutylphenyl)phenyl]-6-fluoro-2-oxo-1H-indol-3-ylidene]ethyl]phenyl]acetic acid;methane?
The InChIKey is SCLVUZUGJISQFJ-OZFXCFOSSA-N. The full InChI is InChI=1S/C34H28FNO3.CH4/c35-31-20-32-30(28(34(39)36-32)17-12-21-8-10-22(11-9-21)18-33(37)38)19-29(31)25-15-13-24(14-16-25)27-7-2-1-6-26(27)23-4-3-5-23;/h1-2,6-11,13-17,19-20,23H,3-5,12,18H2,(H,36,39)(H,37,38);1H4/b28-17-;.
What are the key properties of 2-[4-[(2Z)-2-[5-[4-(2-cyclobutylphenyl)phenyl]-6-fluoro-2-oxo-1H-indol-3-ylidene]ethyl]phenyl]acetic acid;methane?
2-[4-[(2Z)-2-[5-[4-(2-cyclobutylphenyl)phenyl]-6-fluoro-2-oxo-1H-indol-3-ylidene]ethyl]phenyl]acetic acid;methane has a molecular weight of 533.64 g/mol, XLogP of 8.27, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2Z)-2-[5-[4-(2-cyclobutylphenyl)phenyl]-6-fluoro-2-oxo-1H-indol-3-ylidene]ethyl]phenyl]acetic acid;methane is sourced from PubChem (CID 144760494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).