About 2-[(2Z)-2-[[(4aR)-9-butyl-4a-methyl-3,4-dihydro-2H-carbazol-1-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
2-[(2Z)-2-[[(4aR)-9-butyl-4a-methyl-3,4-dihydro-2H-carbazol-1-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 121399510) has the molecular formula C30H27N3O
and a molecular weight of 445.57 g/mol. Its IUPAC name is 2-[(2Z)-2-[[(4aR)-9-butyl-4a-methyl-3,4-dihydro-2H-carbazol-1-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.
Molecular Properties
| Compound Name | 2-[(2Z)-2-[[(4aR)-9-butyl-4a-methyl-3,4-dihydro-2H-carbazol-1-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile |
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| PubChem CID | 121399510 |
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| Molecular Formula | C30H27N3O |
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| Molecular Weight | 445.57 g/mol |
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| Exact Mass | 445.22 |
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| IUPAC Name | 2-[(2Z)-2-[[(4aR)-9-butyl-4a-methyl-3,4-dihydro-2H-carbazol-1-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile |
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| SMILES | CCCCN1C2=C(/C=C3\C(=O)c4ccccc4C3=C(C#N)C#N)CCC[C@]2(C)c2ccccc21 |
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| InChI | InChI=1S/C30H27N3O/c1-3-4-16-33-26-14-8-7-13-25(26)30(2)15-9-10-20(29(30)33)17-24-27(21(18-31)19-32)22-11-5-6-12-23(22)28(24)34/h5-8,11-14,17H,3-4,9-10,15-16H2,1-2H3/b24-17-/t30-/m1/s1 |
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| InChIKey | IECABKZEFQFTGG-VYASJKFVSA-N |
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| XLogP | 6.63 |
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| TPSA | 67.89 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 445.57 |
| LogP ≤ 5 | 6.63 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze 2-[(2Z)-2-[[(4aR)-9-butyl-4a-methyl-3,4-dihydro-2H-carbazol-1-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[(2Z)-2-[[(4aR)-9-butyl-4a-methyl-3,4-dihydro-2H-carbazol-1-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(2Z)-2-[[(4aR)-9-butyl-4a-methyl-3,4-dihydro-2H-carbazol-1-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (CID 121399510) is 2-[(2Z)-2-[[(4aR)-9-butyl-4a-methyl-3,4-dihydro-2H-carbazol-1-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(2Z)-2-[[(4aR)-9-butyl-4a-methyl-3,4-dihydro-2H-carbazol-1-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2Z)-2-[[(4aR)-9-butyl-4a-methyl-3,4-dihydro-2H-carbazol-1-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is CCCCN1C2=C(/C=C3\C(=O)c4ccccc4C3=C(C#N)C#N)CCC[C@]2(C)c2ccccc21.
What is the InChIKey of 2-[(2Z)-2-[[(4aR)-9-butyl-4a-methyl-3,4-dihydro-2H-carbazol-1-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The InChIKey is IECABKZEFQFTGG-VYASJKFVSA-N. The full InChI is InChI=1S/C30H27N3O/c1-3-4-16-33-26-14-8-7-13-25(26)30(2)15-9-10-20(29(30)33)17-24-27(21(18-31)19-32)22-11-5-6-12-23(22)28(24)34/h5-8,11-14,17H,3-4,9-10,15-16H2,1-2H3/b24-17-/t30-/m1/s1.
What are the key properties of 2-[(2Z)-2-[[(4aR)-9-butyl-4a-methyl-3,4-dihydro-2H-carbazol-1-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
2-[(2Z)-2-[[(4aR)-9-butyl-4a-methyl-3,4-dihydro-2H-carbazol-1-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 445.57 g/mol, XLogP of 6.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[[(4aR)-9-butyl-4a-methyl-3,4-dihydro-2H-carbazol-1-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 121399510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).