5-(4-methoxyphenyl)-2,3,3,7-tetramethylpyrrolo[2,3-b]pyridin-7-ium

C18H21N2O+ — CID 59035399

IUPAC5-(4-methoxyphenyl)-2,3,3,7-tetramethylpyrrolo[2,3-b]pyridin-7-ium
SMILESCOc1ccc(-c2cc3c([n+](C)c2)N=C(C)C3(C)C)cc1
InChIInChI=1S/C18H21N2O/c1-12-18(2,3)16-10-14(11-20(4)17(16)19-12)13-6-8-15(21-5)9-7-13/h6-11H,1-5H3/q+1
InChIKeyKWLMWHUDEAYKON-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.57
Rot. Bonds2

About 5-(4-methoxyphenyl)-2,3,3,7-tetramethylpyrrolo[2,3-b]pyridin-7-ium

5-(4-methoxyphenyl)-2,3,3,7-tetramethylpyrrolo[2,3-b]pyridin-7-ium (PubChem CID 59035399) has the molecular formula C18H21N2O+ and a molecular weight of 281.38 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-2,3,3,7-tetramethylpyrrolo[2,3-b]pyridin-7-ium.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-2,3,3,7-tetramethylpyrrolo[2,3-b]pyridin-7-ium
PubChem CID59035399
Molecular FormulaC18H21N2O+
Molecular Weight281.38 g/mol
Exact Mass281.16
IUPAC Name5-(4-methoxyphenyl)-2,3,3,7-tetramethylpyrrolo[2,3-b]pyridin-7-ium
SMILESCOc1ccc(-c2cc3c([n+](C)c2)N=C(C)C3(C)C)cc1
InChIInChI=1S/C18H21N2O/c1-12-18(2,3)16-10-14(11-20(4)17(16)19-12)13-6-8-15(21-5)9-7-13/h6-11H,1-5H3/q+1
InChIKeyKWLMWHUDEAYKON-UHFFFAOYSA-N
XLogP3.57
TPSA25.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 4992
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CID 80139
3-(5-Methoxy-1H-inden-2-yl)pyridine
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CID 82397500
cis-1-(4-(3-Methoxyphenyl)cyclohexyl)-4-(pyridin-2-yl)piperazine
CID 10020855
cis-1-(4-(2-Methoxyphenyl)cyclohexyl)-4-(pyridin-2-yl)piperazine
CID 10871856
2-Amino-6-(4-methoxyphenyl)-5-methyl-4-pyridin-3-ylpyridine-3-carbonitrile
CID 934596
2-[(2-Methylaminoethyl)(P-Methoxybenzyl)Amino]Pyridine
CID 153224
1-[3-(5-Methoxy-3,4-dihydro-naphthalen-1-yl)-propyl]-4-pyridin-2-yl-piperazine
CID 9975973
1-[3-(7-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-yl)-propyl]-4-pyridin-2-yl-piperazine
CID 10090269
1-[3-(7-Methoxy-3,4-dihydro-naphthalen-1-yl)-propyl]-4-pyridin-2-yl-piperazine
CID 10248164
4-(4-Methoxyphenyl)-2-methylpyridine
CID 23371780

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-2,3,3,7-tetramethylpyrrolo[2,3-b]pyridin-7-ium?
The IUPAC name of 5-(4-methoxyphenyl)-2,3,3,7-tetramethylpyrrolo[2,3-b]pyridin-7-ium (CID 59035399) is 5-(4-methoxyphenyl)-2,3,3,7-tetramethylpyrrolo[2,3-b]pyridin-7-ium.
What is the SMILES notation for 5-(4-methoxyphenyl)-2,3,3,7-tetramethylpyrrolo[2,3-b]pyridin-7-ium?
The canonical SMILES for 5-(4-methoxyphenyl)-2,3,3,7-tetramethylpyrrolo[2,3-b]pyridin-7-ium is COc1ccc(-c2cc3c([n+](C)c2)N=C(C)C3(C)C)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-2,3,3,7-tetramethylpyrrolo[2,3-b]pyridin-7-ium?
The InChIKey is KWLMWHUDEAYKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N2O/c1-12-18(2,3)16-10-14(11-20(4)17(16)19-12)13-6-8-15(21-5)9-7-13/h6-11H,1-5H3/q+1.
What are the key properties of 5-(4-methoxyphenyl)-2,3,3,7-tetramethylpyrrolo[2,3-b]pyridin-7-ium?
5-(4-methoxyphenyl)-2,3,3,7-tetramethylpyrrolo[2,3-b]pyridin-7-ium has a molecular weight of 281.38 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-2,3,3,7-tetramethylpyrrolo[2,3-b]pyridin-7-ium is sourced from PubChem (CID 59035399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).