About (3Z)-3-[[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-4-(3-fluorophenyl)-1H-indol-2-one
(3Z)-3-[[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-4-(3-fluorophenyl)-1H-indol-2-one (PubChem CID 10226359) has the molecular formula C27H27FN4O2
and a molecular weight of 458.54 g/mol. Its IUPAC name is (3Z)-3-[[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-4-(3-fluorophenyl)-1H-indol-2-one.
Molecular Properties
| Compound Name | (3Z)-3-[[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-4-(3-fluorophenyl)-1H-indol-2-one |
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| PubChem CID | 10226359 |
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| Molecular Formula | C27H27FN4O2 |
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| Molecular Weight | 458.54 g/mol |
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| Exact Mass | 458.21 |
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| IUPAC Name | (3Z)-3-[[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-4-(3-fluorophenyl)-1H-indol-2-one |
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| SMILES | Cc1cc(C(=O)N2CCC(N(C)C)C2)c(/C=C2\C(=O)Nc3cccc(-c4cccc(F)c4)c32)[nH]1 |
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| InChI | InChI=1S/C27H27FN4O2/c1-16-12-21(27(34)32-11-10-19(15-32)31(2)3)24(29-16)14-22-25-20(17-6-4-7-18(28)13-17)8-5-9-23(25)30-26(22)33/h4-9,12-14,19,29H,10-11,15H2,1-3H3,(H,30,33)/b22-14- |
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| InChIKey | LJUXSADWDTYQAQ-HMAPJEAMSA-N |
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| XLogP | 4.40 |
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| TPSA | 68.44 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 458.54 |
| LogP ≤ 5 | 4.40 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
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 (3Z)-3-[[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-4-(3-fluorophenyl)-1H-indol-2-one?
The IUPAC name of (3Z)-3-[[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-4-(3-fluorophenyl)-1H-indol-2-one (CID 10226359) is (3Z)-3-[[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-4-(3-fluorophenyl)-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-4-(3-fluorophenyl)-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-4-(3-fluorophenyl)-1H-indol-2-one is Cc1cc(C(=O)N2CCC(N(C)C)C2)c(/C=C2\C(=O)Nc3cccc(-c4cccc(F)c4)c32)[nH]1.
What is the InChIKey of (3Z)-3-[[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-4-(3-fluorophenyl)-1H-indol-2-one?
The InChIKey is LJUXSADWDTYQAQ-HMAPJEAMSA-N. The full InChI is InChI=1S/C27H27FN4O2/c1-16-12-21(27(34)32-11-10-19(15-32)31(2)3)24(29-16)14-22-25-20(17-6-4-7-18(28)13-17)8-5-9-23(25)30-26(22)33/h4-9,12-14,19,29H,10-11,15H2,1-3H3,(H,30,33)/b22-14-.
What are the key properties of (3Z)-3-[[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-4-(3-fluorophenyl)-1H-indol-2-one?
(3Z)-3-[[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-4-(3-fluorophenyl)-1H-indol-2-one has a molecular weight of 458.54 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-4-(3-fluorophenyl)-1H-indol-2-one is sourced from PubChem (CID 10226359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).