3-ethenyl-7-methyl-1-(2-methylphenyl)-2H-pyrrolo[2,3-b]pyridin-1-ium-2-ide;yttrium

C17H15N2Y- — CID 159185329

IUPAC3-ethenyl-7-methyl-1-(2-methylphenyl)-2H-pyrrolo[2,3-b]pyridin-1-ium-2-ide;yttrium
SMILES[H]/[C-]=C/c1[c-][n+](-c2ccccc2C)c2n(C)cccc1-2.[Y]
InChIInChI=1S/C17H15N2.Y/c1-4-14-12-19(16-10-6-5-8-13(16)2)17-15(14)9-7-11-18(17)3;/h1,4-11H,2-3H3;/q-1;
InChIKeyGQZUYJXEKZDMQF-UHFFFAOYSA-N
MW336.23 g/mol
LogP2.96
Rot. Bonds2

About 3-ethenyl-7-methyl-1-(2-methylphenyl)-2H-pyrrolo[2,3-b]pyridin-1-ium-2-ide;yttrium

3-ethenyl-7-methyl-1-(2-methylphenyl)-2H-pyrrolo[2,3-b]pyridin-1-ium-2-ide;yttrium (PubChem CID 159185329) has the molecular formula C17H15N2Y- and a molecular weight of 336.23 g/mol. Its IUPAC name is 3-ethenyl-7-methyl-1-(2-methylphenyl)-2H-pyrrolo[2,3-b]pyridin-1-ium-2-ide;yttrium.

Molecular Properties

Compound Name3-ethenyl-7-methyl-1-(2-methylphenyl)-2H-pyrrolo[2,3-b]pyridin-1-ium-2-ide;yttrium
PubChem CID159185329
Molecular FormulaC17H15N2Y-
Molecular Weight336.23 g/mol
Exact Mass336.03
IUPAC Name3-ethenyl-7-methyl-1-(2-methylphenyl)-2H-pyrrolo[2,3-b]pyridin-1-ium-2-ide;yttrium
SMILES[H]/[C-]=C/c1[c-][n+](-c2ccccc2C)c2n(C)cccc1-2.[Y]
InChIInChI=1S/C17H15N2.Y/c1-4-14-12-19(16-10-6-5-8-13(16)2)17-15(14)9-7-11-18(17)3;/h1,4-11H,2-3H3;/q-1;
InChIKeyGQZUYJXEKZDMQF-UHFFFAOYSA-N
XLogP2.96
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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2-(2,3-dimethylphenyl)-1-methylpyrrole
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1-(2-methylphenyl)-4-[1-(2-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium dichloride
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1-(2-methylphenyl)-4-[1-(2-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium
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dimethylsilane;1-methyl-2-(2-methylphenyl)benzene
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1-methyl-2-[2-[4-(2-methylphenyl)phenyl]phenyl]benzene
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1-methyl-2-[4-(2-phenylphenyl)phenyl]benzene
CID 58390061
2-bromo-1-[2-(2-bromo-3-methylphenyl)phenyl]-3-methylbenzene
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CID 87670269

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-7-methyl-1-(2-methylphenyl)-2H-pyrrolo[2,3-b]pyridin-1-ium-2-ide;yttrium?
The IUPAC name of 3-ethenyl-7-methyl-1-(2-methylphenyl)-2H-pyrrolo[2,3-b]pyridin-1-ium-2-ide;yttrium (CID 159185329) is 3-ethenyl-7-methyl-1-(2-methylphenyl)-2H-pyrrolo[2,3-b]pyridin-1-ium-2-ide;yttrium.
What is the SMILES notation for 3-ethenyl-7-methyl-1-(2-methylphenyl)-2H-pyrrolo[2,3-b]pyridin-1-ium-2-ide;yttrium?
The canonical SMILES for 3-ethenyl-7-methyl-1-(2-methylphenyl)-2H-pyrrolo[2,3-b]pyridin-1-ium-2-ide;yttrium is [H]/[C-]=C/c1[c-][n+](-c2ccccc2C)c2n(C)cccc1-2.[Y].
What is the InChIKey of 3-ethenyl-7-methyl-1-(2-methylphenyl)-2H-pyrrolo[2,3-b]pyridin-1-ium-2-ide;yttrium?
The InChIKey is GQZUYJXEKZDMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N2.Y/c1-4-14-12-19(16-10-6-5-8-13(16)2)17-15(14)9-7-11-18(17)3;/h1,4-11H,2-3H3;/q-1;.
What are the key properties of 3-ethenyl-7-methyl-1-(2-methylphenyl)-2H-pyrrolo[2,3-b]pyridin-1-ium-2-ide;yttrium?
3-ethenyl-7-methyl-1-(2-methylphenyl)-2H-pyrrolo[2,3-b]pyridin-1-ium-2-ide;yttrium has a molecular weight of 336.23 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-7-methyl-1-(2-methylphenyl)-2H-pyrrolo[2,3-b]pyridin-1-ium-2-ide;yttrium is sourced from PubChem (CID 159185329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).