2-ethyl-3-(1H-inden-1-yl)cyclopenta[b]pyrrole;zirconium(2+);dichloride

C18H15Cl2NZr — CID 159054873

IUPAC2-ethyl-3-(1H-inden-1-yl)cyclopenta[b]pyrrole;zirconium(2+);dichloride
SMILESCCC1=C(C2C=Cc3ccccc32)C2=CC=CC2=N1.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C18H15N.2ClH.Zr/c1-2-16-18(15-8-5-9-17(15)19-16)14-11-10-12-6-3-4-7-13(12)14;;;/h3-11,14H,2H2,1H3;2*1H;/q;;;+2/p-2
InChIKeyCCVOZNTWJBPHMN-UHFFFAOYSA-L
MW407.46 g/mol
LogP-1.58
Rot. Bonds2

About 2-ethyl-3-(1H-inden-1-yl)cyclopenta[b]pyrrole;zirconium(2+);dichloride

2-ethyl-3-(1H-inden-1-yl)cyclopenta[b]pyrrole;zirconium(2+);dichloride (PubChem CID 159054873) has the molecular formula C18H15Cl2NZr and a molecular weight of 407.46 g/mol. Its IUPAC name is 2-ethyl-3-(1H-inden-1-yl)cyclopenta[b]pyrrole;zirconium(2+);dichloride.

Molecular Properties

Compound Name2-ethyl-3-(1H-inden-1-yl)cyclopenta[b]pyrrole;zirconium(2+);dichloride
PubChem CID159054873
Molecular FormulaC18H15Cl2NZr
Molecular Weight407.46 g/mol
Exact Mass404.96
IUPAC Name2-ethyl-3-(1H-inden-1-yl)cyclopenta[b]pyrrole;zirconium(2+);dichloride
SMILESCCC1=C(C2C=Cc3ccccc32)C2=CC=CC2=N1.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C18H15N.2ClH.Zr/c1-2-16-18(15-8-5-9-17(15)19-16)14-11-10-12-6-3-4-7-13(12)14;;;/h3-11,14H,2H2,1H3;2*1H;/q;;;+2/p-2
InChIKeyCCVOZNTWJBPHMN-UHFFFAOYSA-L
XLogP-1.58
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 5-1.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-ethyl-3-(1H-inden-1-yl)cyclopenta[b]phosphole;zirconium(2+);dichloride
CID 161454847
2-ethyl-3-(1H-inden-1-yl)cyclopenta[b]pyrrole
CID 159054874
1-(3-ethylphenyl)-1H-indene
CID 87675189
1-(2-methoxyphenyl)-1H-indene
CID 15345370
(1S)-1-phenyl-1H-indene
CID 86309914
1-[2-[2-(1H-inden-1-yl)phenyl]phenyl]-1H-indene
CID 141431215
3,4-diethyl-2-(1H-inden-1-yl)thiophene
CID 90990047
2-[2-(1H-inden-1-yl)phenyl]propan-2-yl-phenylazanide;titanium(3+);dichloride
CID 87501421
1-(4-butylphenyl)-1H-indene
CID 159304523
1-[3-(1H-inden-1-yl)phenyl]-1H-indene
CID 15872860
CID 173308465
CID 173308465
1-(7aH-inden-1-yl)-1H-indene
CID 173019299

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(1H-inden-1-yl)cyclopenta[b]pyrrole;zirconium(2+);dichloride?
The IUPAC name of 2-ethyl-3-(1H-inden-1-yl)cyclopenta[b]pyrrole;zirconium(2+);dichloride (CID 159054873) is 2-ethyl-3-(1H-inden-1-yl)cyclopenta[b]pyrrole;zirconium(2+);dichloride.
What is the SMILES notation for 2-ethyl-3-(1H-inden-1-yl)cyclopenta[b]pyrrole;zirconium(2+);dichloride?
The canonical SMILES for 2-ethyl-3-(1H-inden-1-yl)cyclopenta[b]pyrrole;zirconium(2+);dichloride is CCC1=C(C2C=Cc3ccccc32)C2=CC=CC2=N1.[Cl-].[Cl-].[Zr+2].
What is the InChIKey of 2-ethyl-3-(1H-inden-1-yl)cyclopenta[b]pyrrole;zirconium(2+);dichloride?
The InChIKey is CCVOZNTWJBPHMN-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H15N.2ClH.Zr/c1-2-16-18(15-8-5-9-17(15)19-16)14-11-10-12-6-3-4-7-13(12)14;;;/h3-11,14H,2H2,1H3;2*1H;/q;;;+2/p-2.
What are the key properties of 2-ethyl-3-(1H-inden-1-yl)cyclopenta[b]pyrrole;zirconium(2+);dichloride?
2-ethyl-3-(1H-inden-1-yl)cyclopenta[b]pyrrole;zirconium(2+);dichloride has a molecular weight of 407.46 g/mol, XLogP of -1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(1H-inden-1-yl)cyclopenta[b]pyrrole;zirconium(2+);dichloride is sourced from PubChem (CID 159054873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).