dichlorozirconium(2+);3-(1H-inden-1-id-2-yl)-2-methyl-1H-indole;1-(1H-inden-1-id-4-yl)pyrrole

C31H24Cl2N2Zr — CID 87935347

IUPACdichlorozirconium(2+);3-(1H-inden-1-id-2-yl)-2-methyl-1H-indole;1-(1H-inden-1-id-4-yl)pyrrole
SMILESCc1[nH]c2ccccc2c1-c1cc2ccccc2[cH-]1.Cl[Zr+2]Cl.c1cc(-n2cccc2)c2cc[cH-]c2c1
InChIInChI=1S/C18H14N.C13H10N.2ClH.Zr/c1-12-18(16-8-4-5-9-17(16)19-12)15-10-13-6-2-3-7-14(13)11-15;1-2-10-14(9-1)13-8-4-6-11-5-3-7-12(11)13;;;/h2-11,19H,1H3;1-10H;2*1H;/q2*-1;;;+4/p-2
InChIKeyJERZCSTVNXRSBU-UHFFFAOYSA-L
MW586.68 g/mol
LogP9.74
Rot. Bonds2

About dichlorozirconium(2+);3-(1H-inden-1-id-2-yl)-2-methyl-1H-indole;1-(1H-inden-1-id-4-yl)pyrrole

dichlorozirconium(2+);3-(1H-inden-1-id-2-yl)-2-methyl-1H-indole;1-(1H-inden-1-id-4-yl)pyrrole (PubChem CID 87935347) has the molecular formula C31H24Cl2N2Zr and a molecular weight of 586.68 g/mol. Its IUPAC name is dichlorozirconium(2+);3-(1H-inden-1-id-2-yl)-2-methyl-1H-indole;1-(1H-inden-1-id-4-yl)pyrrole.

Molecular Properties

Compound Namedichlorozirconium(2+);3-(1H-inden-1-id-2-yl)-2-methyl-1H-indole;1-(1H-inden-1-id-4-yl)pyrrole
PubChem CID87935347
Molecular FormulaC31H24Cl2N2Zr
Molecular Weight586.68 g/mol
Exact Mass584.04
IUPAC Namedichlorozirconium(2+);3-(1H-inden-1-id-2-yl)-2-methyl-1H-indole;1-(1H-inden-1-id-4-yl)pyrrole
SMILESCc1[nH]c2ccccc2c1-c1cc2ccccc2[cH-]1.Cl[Zr+2]Cl.c1cc(-n2cccc2)c2cc[cH-]c2c1
InChIInChI=1S/C18H14N.C13H10N.2ClH.Zr/c1-12-18(16-8-4-5-9-17(16)19-12)15-10-13-6-2-3-7-14(13)11-15;1-2-10-14(9-1)13-8-4-6-11-5-3-7-12(11)13;;;/h2-11,19H,1H3;1-10H;2*1H;/q2*-1;;;+4/p-2
InChIKeyJERZCSTVNXRSBU-UHFFFAOYSA-L
XLogP9.74
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.68
LogP ≤ 59.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,3'-Diindolylmethane
CID 3071
(-)-Agroclavine
CID 73484
6,8-Dimethyl-8,9-didehydroergoline
CID 287403
3-(1-Methylpyrrolidin-3-yl)-1H-indole
CID 19337
2-[2,2-bis(1H-indol-3-yl)ethyl]aniline
CID 236191
3-(1-Benzyl-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 6618861
Lysergene
CID 12312578
3-Indolecarboxylaldehyde, azine
CID 135400613
3-(1H-indol-3-yl)-N-methyl-3-phenylpropan-1-amine
CID 44589528
(1R)-N-[(1H-indol-3-yl)methyl]-N-methyl-1-(naphthalen-1-yl)ethan-1-amine
CID 156595870
6-(3-benzylpyrrolidin-3-yl)-1H-indole
CID 44231009
2-methyl-3-(pyridin-2-yl(pyrrolidin-1-yl)methyl)-1H-indole
CID 4524982

Frequently Asked Questions

What is the IUPAC name of dichlorozirconium(2+);3-(1H-inden-1-id-2-yl)-2-methyl-1H-indole;1-(1H-inden-1-id-4-yl)pyrrole?
The IUPAC name of dichlorozirconium(2+);3-(1H-inden-1-id-2-yl)-2-methyl-1H-indole;1-(1H-inden-1-id-4-yl)pyrrole (CID 87935347) is dichlorozirconium(2+);3-(1H-inden-1-id-2-yl)-2-methyl-1H-indole;1-(1H-inden-1-id-4-yl)pyrrole.
What is the SMILES notation for dichlorozirconium(2+);3-(1H-inden-1-id-2-yl)-2-methyl-1H-indole;1-(1H-inden-1-id-4-yl)pyrrole?
The canonical SMILES for dichlorozirconium(2+);3-(1H-inden-1-id-2-yl)-2-methyl-1H-indole;1-(1H-inden-1-id-4-yl)pyrrole is Cc1[nH]c2ccccc2c1-c1cc2ccccc2[cH-]1.Cl[Zr+2]Cl.c1cc(-n2cccc2)c2cc[cH-]c2c1.
What is the InChIKey of dichlorozirconium(2+);3-(1H-inden-1-id-2-yl)-2-methyl-1H-indole;1-(1H-inden-1-id-4-yl)pyrrole?
The InChIKey is JERZCSTVNXRSBU-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H14N.C13H10N.2ClH.Zr/c1-12-18(16-8-4-5-9-17(16)19-12)15-10-13-6-2-3-7-14(13)11-15;1-2-10-14(9-1)13-8-4-6-11-5-3-7-12(11)13;;;/h2-11,19H,1H3;1-10H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of dichlorozirconium(2+);3-(1H-inden-1-id-2-yl)-2-methyl-1H-indole;1-(1H-inden-1-id-4-yl)pyrrole?
dichlorozirconium(2+);3-(1H-inden-1-id-2-yl)-2-methyl-1H-indole;1-(1H-inden-1-id-4-yl)pyrrole has a molecular weight of 586.68 g/mol, XLogP of 9.74, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorozirconium(2+);3-(1H-inden-1-id-2-yl)-2-methyl-1H-indole;1-(1H-inden-1-id-4-yl)pyrrole is sourced from PubChem (CID 87935347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).