7-(3,5-dimethoxyphenyl)-1-methyl-6-oxidopyrrolo[2,3-c]pyridin-6-ium

C16H16N2O3 — CID 101462284

IUPAC7-(3,5-dimethoxyphenyl)-1-methyl-6-oxidopyrrolo[2,3-c]pyridin-6-ium
SMILESCOc1cc(OC)cc(-c2c3c(ccn3C)cc[n+]2[O-])c1
InChIInChI=1S/C16H16N2O3/c1-17-6-4-11-5-7-18(19)16(15(11)17)12-8-13(20-2)10-14(9-12)21-3/h4-10H,1-3H3
InChIKeyGOGZUJBZPUHBKR-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.50
Rot. Bonds3

About 7-(3,5-dimethoxyphenyl)-1-methyl-6-oxidopyrrolo[2,3-c]pyridin-6-ium

7-(3,5-dimethoxyphenyl)-1-methyl-6-oxidopyrrolo[2,3-c]pyridin-6-ium (PubChem CID 101462284) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is 7-(3,5-dimethoxyphenyl)-1-methyl-6-oxidopyrrolo[2,3-c]pyridin-6-ium.

Molecular Properties

Compound Name7-(3,5-dimethoxyphenyl)-1-methyl-6-oxidopyrrolo[2,3-c]pyridin-6-ium
PubChem CID101462284
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name7-(3,5-dimethoxyphenyl)-1-methyl-6-oxidopyrrolo[2,3-c]pyridin-6-ium
SMILESCOc1cc(OC)cc(-c2c3c(ccn3C)cc[n+]2[O-])c1
InChIInChI=1S/C16H16N2O3/c1-17-6-4-11-5-7-18(19)16(15(11)17)12-8-13(20-2)10-14(9-12)21-3/h4-10H,1-3H3
InChIKeyGOGZUJBZPUHBKR-UHFFFAOYSA-N
XLogP2.50
TPSA50.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 96624254

Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dimethoxyphenyl)-1-methyl-6-oxidopyrrolo[2,3-c]pyridin-6-ium?
The IUPAC name of 7-(3,5-dimethoxyphenyl)-1-methyl-6-oxidopyrrolo[2,3-c]pyridin-6-ium (CID 101462284) is 7-(3,5-dimethoxyphenyl)-1-methyl-6-oxidopyrrolo[2,3-c]pyridin-6-ium.
What is the SMILES notation for 7-(3,5-dimethoxyphenyl)-1-methyl-6-oxidopyrrolo[2,3-c]pyridin-6-ium?
The canonical SMILES for 7-(3,5-dimethoxyphenyl)-1-methyl-6-oxidopyrrolo[2,3-c]pyridin-6-ium is COc1cc(OC)cc(-c2c3c(ccn3C)cc[n+]2[O-])c1.
What is the InChIKey of 7-(3,5-dimethoxyphenyl)-1-methyl-6-oxidopyrrolo[2,3-c]pyridin-6-ium?
The InChIKey is GOGZUJBZPUHBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-17-6-4-11-5-7-18(19)16(15(11)17)12-8-13(20-2)10-14(9-12)21-3/h4-10H,1-3H3.
What are the key properties of 7-(3,5-dimethoxyphenyl)-1-methyl-6-oxidopyrrolo[2,3-c]pyridin-6-ium?
7-(3,5-dimethoxyphenyl)-1-methyl-6-oxidopyrrolo[2,3-c]pyridin-6-ium has a molecular weight of 284.32 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-dimethoxyphenyl)-1-methyl-6-oxidopyrrolo[2,3-c]pyridin-6-ium is sourced from PubChem (CID 101462284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).