1-(1H-inden-1-id-2-yl)-2-methylindole;1-(1H-inden-1-id-4-yl)pyrrole;zirconium(4+);dichloride

C31H24Cl2N2Zr — CID 87863565

IUPAC1-(1H-inden-1-id-2-yl)-2-methylindole;1-(1H-inden-1-id-4-yl)pyrrole;zirconium(4+);dichloride
SMILESCc1cc2ccccc2n1-c1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Zr+4].c1cc(-n2cccc2)c2cc[cH-]c2c1
InChIInChI=1S/C18H14N.C13H10N.2ClH.Zr/c1-13-10-16-8-4-5-9-18(16)19(13)17-11-14-6-2-3-7-15(14)12-17;1-2-10-14(9-1)13-8-4-6-11-5-3-7-12(11)13;;;/h2-12H,1H3;1-10H;2*1H;/q2*-1;;;+4/p-2
InChIKeyCTQDWJLCXPCOCY-UHFFFAOYSA-L
MW586.68 g/mol
LogP2.17
Rot. Bonds2

About 1-(1H-inden-1-id-2-yl)-2-methylindole;1-(1H-inden-1-id-4-yl)pyrrole;zirconium(4+);dichloride

1-(1H-inden-1-id-2-yl)-2-methylindole;1-(1H-inden-1-id-4-yl)pyrrole;zirconium(4+);dichloride (PubChem CID 87863565) has the molecular formula C31H24Cl2N2Zr and a molecular weight of 586.68 g/mol. Its IUPAC name is 1-(1H-inden-1-id-2-yl)-2-methylindole;1-(1H-inden-1-id-4-yl)pyrrole;zirconium(4+);dichloride.

Molecular Properties

Compound Name1-(1H-inden-1-id-2-yl)-2-methylindole;1-(1H-inden-1-id-4-yl)pyrrole;zirconium(4+);dichloride
PubChem CID87863565
Molecular FormulaC31H24Cl2N2Zr
Molecular Weight586.68 g/mol
Exact Mass584.04
IUPAC Name1-(1H-inden-1-id-2-yl)-2-methylindole;1-(1H-inden-1-id-4-yl)pyrrole;zirconium(4+);dichloride
SMILESCc1cc2ccccc2n1-c1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Zr+4].c1cc(-n2cccc2)c2cc[cH-]c2c1
InChIInChI=1S/C18H14N.C13H10N.2ClH.Zr/c1-13-10-16-8-4-5-9-18(16)19(13)17-11-14-6-2-3-7-15(14)12-17;1-2-10-14(9-1)13-8-4-6-11-5-3-7-12(11)13;;;/h2-12H,1H3;1-10H;2*1H;/q2*-1;;;+4/p-2
InChIKeyCTQDWJLCXPCOCY-UHFFFAOYSA-L
XLogP2.17
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.68
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-(1H-inden-1-id-2-yl)-2-methylindole;1-(1H-inden-1-id-4-yl)pyrrole;zirconium(4+);dichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1H-inden-1-id-2-yl)-2-methylindole;1-(1H-inden-1-id-4-yl)pyrrole;zirconium(4+);dichloride?
The IUPAC name of 1-(1H-inden-1-id-2-yl)-2-methylindole;1-(1H-inden-1-id-4-yl)pyrrole;zirconium(4+);dichloride (CID 87863565) is 1-(1H-inden-1-id-2-yl)-2-methylindole;1-(1H-inden-1-id-4-yl)pyrrole;zirconium(4+);dichloride.
What is the SMILES notation for 1-(1H-inden-1-id-2-yl)-2-methylindole;1-(1H-inden-1-id-4-yl)pyrrole;zirconium(4+);dichloride?
The canonical SMILES for 1-(1H-inden-1-id-2-yl)-2-methylindole;1-(1H-inden-1-id-4-yl)pyrrole;zirconium(4+);dichloride is Cc1cc2ccccc2n1-c1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Zr+4].c1cc(-n2cccc2)c2cc[cH-]c2c1.
What is the InChIKey of 1-(1H-inden-1-id-2-yl)-2-methylindole;1-(1H-inden-1-id-4-yl)pyrrole;zirconium(4+);dichloride?
The InChIKey is CTQDWJLCXPCOCY-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H14N.C13H10N.2ClH.Zr/c1-13-10-16-8-4-5-9-18(16)19(13)17-11-14-6-2-3-7-15(14)12-17;1-2-10-14(9-1)13-8-4-6-11-5-3-7-12(11)13;;;/h2-12H,1H3;1-10H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 1-(1H-inden-1-id-2-yl)-2-methylindole;1-(1H-inden-1-id-4-yl)pyrrole;zirconium(4+);dichloride?
1-(1H-inden-1-id-2-yl)-2-methylindole;1-(1H-inden-1-id-4-yl)pyrrole;zirconium(4+);dichloride has a molecular weight of 586.68 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-inden-1-id-2-yl)-2-methylindole;1-(1H-inden-1-id-4-yl)pyrrole;zirconium(4+);dichloride is sourced from PubChem (CID 87863565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).