About (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(5-phenylthiophen-2-yl)-1H-indol-2-one
(3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(5-phenylthiophen-2-yl)-1H-indol-2-one (PubChem CID 90452949) has the molecular formula C30H27N3O3S
and a molecular weight of 509.63 g/mol. Its IUPAC name is (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(5-phenylthiophen-2-yl)-1H-indol-2-one.
Molecular Properties
| Compound Name | (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(5-phenylthiophen-2-yl)-1H-indol-2-one |
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| PubChem CID | 90452949 |
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| Molecular Formula | C30H27N3O3S |
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| Molecular Weight | 509.63 g/mol |
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| Exact Mass | 509.18 |
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| IUPAC Name | (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(5-phenylthiophen-2-yl)-1H-indol-2-one |
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| SMILES | Cc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4ccc(-c5ccccc5)s4)cc32)c(C)c1C(=O)N1CCOCC1 |
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| InChI | InChI=1S/C30H27N3O3S/c1-18-25(31-19(2)28(18)30(35)33-12-14-36-15-13-33)17-23-22-16-21(8-9-24(22)32-29(23)34)27-11-10-26(37-27)20-6-4-3-5-7-20/h3-11,16-17,31H,12-15H2,1-2H3,(H,32,34)/b23-17- |
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| InChIKey | QONJVFAKXYDDGN-QJOMJCCJSA-N |
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| XLogP | 5.99 |
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| TPSA | 74.43 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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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 | 509.63 |
| LogP ≤ 5 | 5.99 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(5-phenylthiophen-2-yl)-1H-indol-2-one?
The IUPAC name of (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(5-phenylthiophen-2-yl)-1H-indol-2-one (CID 90452949) is (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(5-phenylthiophen-2-yl)-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(5-phenylthiophen-2-yl)-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(5-phenylthiophen-2-yl)-1H-indol-2-one is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4ccc(-c5ccccc5)s4)cc32)c(C)c1C(=O)N1CCOCC1.
What is the InChIKey of (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(5-phenylthiophen-2-yl)-1H-indol-2-one?
The InChIKey is QONJVFAKXYDDGN-QJOMJCCJSA-N. The full InChI is InChI=1S/C30H27N3O3S/c1-18-25(31-19(2)28(18)30(35)33-12-14-36-15-13-33)17-23-22-16-21(8-9-24(22)32-29(23)34)27-11-10-26(37-27)20-6-4-3-5-7-20/h3-11,16-17,31H,12-15H2,1-2H3,(H,32,34)/b23-17-.
What are the key properties of (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(5-phenylthiophen-2-yl)-1H-indol-2-one?
(3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(5-phenylthiophen-2-yl)-1H-indol-2-one has a molecular weight of 509.63 g/mol, XLogP of 5.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(5-phenylthiophen-2-yl)-1H-indol-2-one is sourced from PubChem (CID 90452949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).