About (5Z)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
(5Z)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one (PubChem CID 6519702) has the molecular formula C28H25N3O4S
and a molecular weight of 499.59 g/mol. Its IUPAC name is (5Z)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one.
Molecular Properties
| Compound Name | (5Z)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one |
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| PubChem CID | 6519702 |
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| Molecular Formula | C28H25N3O4S |
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| Molecular Weight | 499.59 g/mol |
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| Exact Mass | 499.16 |
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| IUPAC Name | (5Z)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one |
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| SMILES | COc1ccc(/C=C2\N=C(SCC(=O)N3CCc4ccccc43)N(c3cccc(OC)c3)C2=O)cc1 |
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| InChI | InChI=1S/C28H25N3O4S/c1-34-22-12-10-19(11-13-22)16-24-27(33)31(21-7-5-8-23(17-21)35-2)28(29-24)36-18-26(32)30-15-14-20-6-3-4-9-25(20)30/h3-13,16-17H,14-15,18H2,1-2H3/b24-16- |
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| InChIKey | QWFBIRZDEKXTCS-JLPGSUDCSA-N |
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| XLogP | 4.77 |
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| TPSA | 71.44 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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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 | 499.59 |
| LogP ≤ 5 | 4.77 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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 (5Z)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one?
The IUPAC name of (5Z)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one (CID 6519702) is (5Z)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one.
What is the SMILES notation for (5Z)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one?
The canonical SMILES for (5Z)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one is COc1ccc(/C=C2\N=C(SCC(=O)N3CCc4ccccc43)N(c3cccc(OC)c3)C2=O)cc1.
What is the InChIKey of (5Z)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one?
The InChIKey is QWFBIRZDEKXTCS-JLPGSUDCSA-N. The full InChI is InChI=1S/C28H25N3O4S/c1-34-22-12-10-19(11-13-22)16-24-27(33)31(21-7-5-8-23(17-21)35-2)28(29-24)36-18-26(32)30-15-14-20-6-3-4-9-25(20)30/h3-13,16-17H,14-15,18H2,1-2H3/b24-16-.
What are the key properties of (5Z)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one?
(5Z)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one has a molecular weight of 499.59 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one is sourced from PubChem (CID 6519702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).