2-[(2,3,3-trimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-7-ium-7-yl)methyl]isoindole-1,3-dione bromide

C19H20BrN3O2 — CID 139967714

IUPAC2-[(2,3,3-trimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-7-ium-7-yl)methyl]isoindole-1,3-dione bromide
SMILESCC1Nc2c(ccc[n+]2CN2C(=O)c3ccccc3C2=O)C1(C)C.[Br-]
InChIInChI=1S/C19H19N3O2.BrH/c1-12-19(2,3)15-9-6-10-21(16(15)20-12)11-22-17(23)13-7-4-5-8-14(13)18(22)24;/h4-10,12H,11H2,1-3H3;1H
InChIKeyIJTRZDFXJVXSCQ-UHFFFAOYSA-N
MW402.29 g/mol
LogP-0.68
Rot. Bonds2

About 2-[(2,3,3-trimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-7-ium-7-yl)methyl]isoindole-1,3-dione bromide

2-[(2,3,3-trimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-7-ium-7-yl)methyl]isoindole-1,3-dione bromide (PubChem CID 139967714) has the molecular formula C19H20BrN3O2 and a molecular weight of 402.29 g/mol. Its IUPAC name is 2-[(2,3,3-trimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-7-ium-7-yl)methyl]isoindole-1,3-dione bromide.

Molecular Properties

Compound Name2-[(2,3,3-trimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-7-ium-7-yl)methyl]isoindole-1,3-dione bromide
PubChem CID139967714
Molecular FormulaC19H20BrN3O2
Molecular Weight402.29 g/mol
Exact Mass401.07
IUPAC Name2-[(2,3,3-trimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-7-ium-7-yl)methyl]isoindole-1,3-dione bromide
SMILESCC1Nc2c(ccc[n+]2CN2C(=O)c3ccccc3C2=O)C1(C)C.[Br-]
InChIInChI=1S/C19H19N3O2.BrH/c1-12-19(2,3)15-9-6-10-21(16(15)20-12)11-22-17(23)13-7-4-5-8-14(13)18(22)24;/h4-10,12H,11H2,1-3H3;1H
InChIKeyIJTRZDFXJVXSCQ-UHFFFAOYSA-N
XLogP-0.68
TPSA53.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,3,3-trimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-7-ium-7-yl)methyl]isoindole-1,3-dione bromide?
The IUPAC name of 2-[(2,3,3-trimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-7-ium-7-yl)methyl]isoindole-1,3-dione bromide (CID 139967714) is 2-[(2,3,3-trimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-7-ium-7-yl)methyl]isoindole-1,3-dione bromide.
What is the SMILES notation for 2-[(2,3,3-trimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-7-ium-7-yl)methyl]isoindole-1,3-dione bromide?
The canonical SMILES for 2-[(2,3,3-trimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-7-ium-7-yl)methyl]isoindole-1,3-dione bromide is CC1Nc2c(ccc[n+]2CN2C(=O)c3ccccc3C2=O)C1(C)C.[Br-].
What is the InChIKey of 2-[(2,3,3-trimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-7-ium-7-yl)methyl]isoindole-1,3-dione bromide?
The InChIKey is IJTRZDFXJVXSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2.BrH/c1-12-19(2,3)15-9-6-10-21(16(15)20-12)11-22-17(23)13-7-4-5-8-14(13)18(22)24;/h4-10,12H,11H2,1-3H3;1H.
What are the key properties of 2-[(2,3,3-trimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-7-ium-7-yl)methyl]isoindole-1,3-dione bromide?
2-[(2,3,3-trimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-7-ium-7-yl)methyl]isoindole-1,3-dione bromide has a molecular weight of 402.29 g/mol, XLogP of -0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3,3-trimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-7-ium-7-yl)methyl]isoindole-1,3-dione bromide is sourced from PubChem (CID 139967714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).