About 4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;1-inden-1-id-1-ylpyrrole;zirconium(4+);dichloride
4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;1-inden-1-id-1-ylpyrrole;zirconium(4+);dichloride (PubChem CID 87863284) has the molecular formula C33H26Cl2N2Zr
and a molecular weight of 612.72 g/mol. Its IUPAC name is 4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;1-inden-1-id-1-ylpyrrole;zirconium(4+);dichloride.
Molecular Properties
| Compound Name | 4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;1-inden-1-id-1-ylpyrrole;zirconium(4+);dichloride |
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| PubChem CID | 87863284 |
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| Molecular Formula | C33H26Cl2N2Zr |
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| Molecular Weight | 612.72 g/mol |
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| Exact Mass | 610.05 |
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| IUPAC Name | 4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;1-inden-1-id-1-ylpyrrole;zirconium(4+);dichloride |
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| SMILES | [Cl-].[Cl-].[Zr+4].c1ccc2[cH-]c(-n3c4c(c5ccccc53)CCC4)cc2c1.c1ccc2c(c1)cc[c-]2-n1cccc1 |
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| InChI | InChI=1S/C20H16N.C13H10N.2ClH.Zr/c1-2-7-15-13-16(12-14(15)6-1)21-19-10-4-3-8-17(19)18-9-5-11-20(18)21;1-2-6-12-11(5-1)7-8-13(12)14-9-3-4-10-14;;;/h1-4,6-8,10,12-13H,5,9,11H2;1-10H;2*1H;/q2*-1;;;+4/p-2 |
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| InChIKey | XNXCLBZHWNTCML-UHFFFAOYSA-L |
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| XLogP | 2.35 |
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| TPSA | 9.86 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 612.72 |
| LogP ≤ 5 | 2.35 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;1-inden-1-id-1-ylpyrrole;zirconium(4+);dichloride?
The IUPAC name of 4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;1-inden-1-id-1-ylpyrrole;zirconium(4+);dichloride (CID 87863284) is 4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;1-inden-1-id-1-ylpyrrole;zirconium(4+);dichloride.
What is the SMILES notation for 4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;1-inden-1-id-1-ylpyrrole;zirconium(4+);dichloride?
The canonical SMILES for 4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;1-inden-1-id-1-ylpyrrole;zirconium(4+);dichloride is [Cl-].[Cl-].[Zr+4].c1ccc2[cH-]c(-n3c4c(c5ccccc53)CCC4)cc2c1.c1ccc2c(c1)cc[c-]2-n1cccc1.
What is the InChIKey of 4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;1-inden-1-id-1-ylpyrrole;zirconium(4+);dichloride?
The InChIKey is XNXCLBZHWNTCML-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H16N.C13H10N.2ClH.Zr/c1-2-7-15-13-16(12-14(15)6-1)21-19-10-4-3-8-17(19)18-9-5-11-20(18)21;1-2-6-12-11(5-1)7-8-13(12)14-9-3-4-10-14;;;/h1-4,6-8,10,12-13H,5,9,11H2;1-10H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;1-inden-1-id-1-ylpyrrole;zirconium(4+);dichloride?
4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;1-inden-1-id-1-ylpyrrole;zirconium(4+);dichloride has a molecular weight of 612.72 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;1-inden-1-id-1-ylpyrrole;zirconium(4+);dichloride is sourced from PubChem (CID 87863284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).