2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)-1-(3,4,5-trimethoxyphenyl)ethanone

C18H19N2O4+ — CID 164946311

IUPAC2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)-1-(3,4,5-trimethoxyphenyl)ethanone
SMILESCOc1cc(C(=O)C[n+]2cccc3cc[nH]c32)cc(OC)c1OC
InChIInChI=1S/C18H18N2O4/c1-22-15-9-13(10-16(23-2)17(15)24-3)14(21)11-20-8-4-5-12-6-7-19-18(12)20/h4-10H,11H2,1-3H3/p+1
InChIKeyRSUBMRSGLMJKHM-UHFFFAOYSA-O
MW327.36 g/mol
LogP2.36
Rot. Bonds6

About 2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)-1-(3,4,5-trimethoxyphenyl)ethanone

2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)-1-(3,4,5-trimethoxyphenyl)ethanone (PubChem CID 164946311) has the molecular formula C18H19N2O4+ and a molecular weight of 327.36 g/mol. Its IUPAC name is 2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)-1-(3,4,5-trimethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)-1-(3,4,5-trimethoxyphenyl)ethanone
PubChem CID164946311
Molecular FormulaC18H19N2O4+
Molecular Weight327.36 g/mol
Exact Mass327.13
IUPAC Name2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)-1-(3,4,5-trimethoxyphenyl)ethanone
SMILESCOc1cc(C(=O)C[n+]2cccc3cc[nH]c32)cc(OC)c1OC
InChIInChI=1S/C18H18N2O4/c1-22-15-9-13(10-16(23-2)17(15)24-3)14(21)11-20-8-4-5-12-6-7-19-18(12)20/h4-10H,11H2,1-3H3/p+1
InChIKeyRSUBMRSGLMJKHM-UHFFFAOYSA-O
XLogP2.36
TPSA64.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-quinolin-1-ium-1-ylethyl 3,4,5-trimethoxybenzoate iodide
CID 71385743
2-amino-1-(3,4,5-trimethoxyphenyl)ethanone;hydrochloride
CID 22281599
3-chloro-1-(3,4,5-trimethoxyphenyl)propan-1-one
CID 67816267
1-(4-fluorophenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone bromide
CID 45053839
1-(3-methoxyphenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone
CID 3929489
N-cyclopropyl-N-(1H-indol-5-ylmethyl)-3,4,5-trimethoxybenzamide
CID 39313525
1-(4-methoxyphenyl)-2-[4-(3,4,5-trimethoxyphenyl)pyrimidin-1-ium-1-yl]ethanone bromide
CID 44722187
1H-indol-5-yl 2-(3,4,5-trimethoxyphenyl)acetate
CID 89364974
2-[cyclohexyl(methyl)amino]-1-(3,4,5-trimethoxyphenyl)ethanone
CID 2452744
3-methyl-1-(3,4,5-trimethoxyphenyl)butan-1-one
CID 93191215
naphthalen-2-yl 3,4,5-trimethoxybenzoate
CID 962053
2-(6,7-dimethoxy-1-methylisoquinolin-2-ium-2-yl)-1-phenylethanone bromide
CID 139214699

Frequently Asked Questions

What is the IUPAC name of 2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)-1-(3,4,5-trimethoxyphenyl)ethanone?
The IUPAC name of 2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)-1-(3,4,5-trimethoxyphenyl)ethanone (CID 164946311) is 2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)-1-(3,4,5-trimethoxyphenyl)ethanone.
What is the SMILES notation for 2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)-1-(3,4,5-trimethoxyphenyl)ethanone?
The canonical SMILES for 2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)-1-(3,4,5-trimethoxyphenyl)ethanone is COc1cc(C(=O)C[n+]2cccc3cc[nH]c32)cc(OC)c1OC.
What is the InChIKey of 2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)-1-(3,4,5-trimethoxyphenyl)ethanone?
The InChIKey is RSUBMRSGLMJKHM-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18N2O4/c1-22-15-9-13(10-16(23-2)17(15)24-3)14(21)11-20-8-4-5-12-6-7-19-18(12)20/h4-10H,11H2,1-3H3/p+1.
What are the key properties of 2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)-1-(3,4,5-trimethoxyphenyl)ethanone?
2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)-1-(3,4,5-trimethoxyphenyl)ethanone has a molecular weight of 327.36 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)-1-(3,4,5-trimethoxyphenyl)ethanone is sourced from PubChem (CID 164946311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).