About dilithium bis(4,6-dichloro-3-[(E)-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]-1H-indole-2-carboxylate)
dilithium bis(4,6-dichloro-3-[(E)-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]-1H-indole-2-carboxylate) (PubChem CID 67842089) has the molecular formula C42H34Cl4Li2N4O6
and a molecular weight of 846.45 g/mol. Its IUPAC name is dilithium bis(4,6-dichloro-3-[(E)-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]-1H-indole-2-carboxylate).
Molecular Properties
| Compound Name | dilithium bis(4,6-dichloro-3-[(E)-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]-1H-indole-2-carboxylate) |
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| PubChem CID | 67842089 |
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| Molecular Formula | C42H34Cl4Li2N4O6 |
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| Molecular Weight | 846.45 g/mol |
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| Exact Mass | 844.16 |
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| IUPAC Name | dilithium bis(4,6-dichloro-3-[(E)-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]-1H-indole-2-carboxylate) |
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| SMILES | CC(C)c1ccccc1NC(=O)/C=C/c1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c12.CC(C)c1ccccc1NC(=O)/C=C/c1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c12.[Li+].[Li+] |
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| InChI | InChI=1S/2C21H18Cl2N2O3.2Li/c2*1-11(2)13-5-3-4-6-16(13)24-18(26)8-7-14-19-15(23)9-12(22)10-17(19)25-20(14)21(27)28;;/h2*3-11,25H,1-2H3,(H,24,26)(H,27,28);;/q;;2*+1/p-2/b2*8-7+;; |
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| InChIKey | XZZGBEJYRXSIER-COYDWXKQSA-L |
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| XLogP | 3.23 |
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| TPSA | 170.04 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 58 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 846.45 |
| LogP ≤ 5 | 3.23 |
| H-Bond Donors ≤ 5 | 4 |
| 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 dilithium bis(4,6-dichloro-3-[(E)-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]-1H-indole-2-carboxylate)?
The IUPAC name of dilithium bis(4,6-dichloro-3-[(E)-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]-1H-indole-2-carboxylate) (CID 67842089) is dilithium bis(4,6-dichloro-3-[(E)-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]-1H-indole-2-carboxylate).
What is the SMILES notation for dilithium bis(4,6-dichloro-3-[(E)-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]-1H-indole-2-carboxylate)?
The canonical SMILES for dilithium bis(4,6-dichloro-3-[(E)-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]-1H-indole-2-carboxylate) is CC(C)c1ccccc1NC(=O)/C=C/c1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c12.CC(C)c1ccccc1NC(=O)/C=C/c1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c12.[Li+].[Li+].
What is the InChIKey of dilithium bis(4,6-dichloro-3-[(E)-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]-1H-indole-2-carboxylate)?
The InChIKey is XZZGBEJYRXSIER-COYDWXKQSA-L. The full InChI is InChI=1S/2C21H18Cl2N2O3.2Li/c2*1-11(2)13-5-3-4-6-16(13)24-18(26)8-7-14-19-15(23)9-12(22)10-17(19)25-20(14)21(27)28;;/h2*3-11,25H,1-2H3,(H,24,26)(H,27,28);;/q;;2*+1/p-2/b2*8-7+;;.
What are the key properties of dilithium bis(4,6-dichloro-3-[(E)-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]-1H-indole-2-carboxylate)?
dilithium bis(4,6-dichloro-3-[(E)-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]-1H-indole-2-carboxylate) has a molecular weight of 846.45 g/mol, XLogP of 3.23, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium bis(4,6-dichloro-3-[(E)-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]-1H-indole-2-carboxylate) is sourced from PubChem (CID 67842089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).