4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;zirconium(3+);dichloride

C20H16Cl2NZr — CID 87935175

IUPAC4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;zirconium(3+);dichloride
SMILES[Cl-].[Cl-].[Zr+3].c1ccc2[cH-]c(-n3c4c(c5ccccc53)CCC4)cc2c1
InChIInChI=1S/C20H16N.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;;;/h1-4,6-8,10,12-13H,5,9,11H2;2*1H;/q-1;;;+3/p-2
InChIKeyFAKJFIUBHZZNMF-UHFFFAOYSA-L
MW432.49 g/mol
LogP-1.00
Rot. Bonds1

About 4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;zirconium(3+);dichloride

4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;zirconium(3+);dichloride (PubChem CID 87935175) has the molecular formula C20H16Cl2NZr and a molecular weight of 432.49 g/mol. Its IUPAC name is 4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;zirconium(3+);dichloride.

Molecular Properties

Compound Name4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;zirconium(3+);dichloride
PubChem CID87935175
Molecular FormulaC20H16Cl2NZr
Molecular Weight432.49 g/mol
Exact Mass429.97
IUPAC Name4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;zirconium(3+);dichloride
SMILES[Cl-].[Cl-].[Zr+3].c1ccc2[cH-]c(-n3c4c(c5ccccc53)CCC4)cc2c1
InChIInChI=1S/C20H16N.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;;;/h1-4,6-8,10,12-13H,5,9,11H2;2*1H;/q-1;;;+3/p-2
InChIKeyFAKJFIUBHZZNMF-UHFFFAOYSA-L
XLogP-1.00
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 5-1.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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;zirconium(3+);dichloride?
The IUPAC name of 4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;zirconium(3+);dichloride (CID 87935175) is 4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;zirconium(3+);dichloride.
What is the SMILES notation for 4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;zirconium(3+);dichloride?
The canonical SMILES for 4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;zirconium(3+);dichloride is [Cl-].[Cl-].[Zr+3].c1ccc2[cH-]c(-n3c4c(c5ccccc53)CCC4)cc2c1.
What is the InChIKey of 4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;zirconium(3+);dichloride?
The InChIKey is FAKJFIUBHZZNMF-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H16N.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;;;/h1-4,6-8,10,12-13H,5,9,11H2;2*1H;/q-1;;;+3/p-2.
What are the key properties of 4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;zirconium(3+);dichloride?
4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;zirconium(3+);dichloride has a molecular weight of 432.49 g/mol, XLogP of -1.00, 1 rotatable bonds, 0 hydrogen bond donors, and 1 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;zirconium(3+);dichloride is sourced from PubChem (CID 87935175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).