About (E)-3-[4-[[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid
(E)-3-[4-[[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid (PubChem CID 10229275) has the molecular formula C28H31NO6S
and a molecular weight of 509.62 g/mol. Its IUPAC name is (E)-3-[4-[[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid.
Molecular Properties
| Compound Name | (E)-3-[4-[[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid |
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| PubChem CID | 10229275 |
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| Molecular Formula | C28H31NO6S |
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| Molecular Weight | 509.62 g/mol |
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| Exact Mass | 509.19 |
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| IUPAC Name | (E)-3-[4-[[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid |
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| SMILES | Cc1ccc(S(=O)(=O)N(CC(C)C)c2cc3c(cc2OCc2ccc(/C=C/C(=O)O)cc2)CCC3)o1 |
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| InChI | InChI=1S/C28H31NO6S/c1-19(2)17-29(36(32,33)28-14-7-20(3)35-28)25-15-23-5-4-6-24(23)16-26(25)34-18-22-10-8-21(9-11-22)12-13-27(30)31/h7-16,19H,4-6,17-18H2,1-3H3,(H,30,31)/b13-12+ |
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| InChIKey | PMSJJQQHDLYFCS-OUKQBFOZSA-N |
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| XLogP | 5.60 |
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| TPSA | 97.05 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 509.62 |
| LogP ≤ 5 | 5.60 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze (E)-3-[4-[[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of (E)-3-[4-[[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid (CID 10229275) is (E)-3-[4-[[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid is Cc1ccc(S(=O)(=O)N(CC(C)C)c2cc3c(cc2OCc2ccc(/C=C/C(=O)O)cc2)CCC3)o1.
What is the InChIKey of (E)-3-[4-[[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid?
The InChIKey is PMSJJQQHDLYFCS-OUKQBFOZSA-N. The full InChI is InChI=1S/C28H31NO6S/c1-19(2)17-29(36(32,33)28-14-7-20(3)35-28)25-15-23-5-4-6-24(23)16-26(25)34-18-22-10-8-21(9-11-22)12-13-27(30)31/h7-16,19H,4-6,17-18H2,1-3H3,(H,30,31)/b13-12+.
What are the key properties of (E)-3-[4-[[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid has a molecular weight of 509.62 g/mol, XLogP of 5.60, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 10229275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).