1-(4-methylphenyl)-2-[5-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium-1-yl]ethanone

C24H23N2O+ — CID 176809923

IUPAC1-(4-methylphenyl)-2-[5-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium-1-yl]ethanone
SMILESCc1ccc(C(=O)Cn2ccc3c[n+](C(C)c4ccccc4)ccc32)cc1
InChIInChI=1S/C24H23N2O/c1-18-8-10-21(11-9-18)24(27)17-26-14-12-22-16-25(15-13-23(22)26)19(2)20-6-4-3-5-7-20/h3-16,19H,17H2,1-2H3/q+1
InChIKeyVDYVQVGDHXAAMQ-UHFFFAOYSA-N
MW355.46 g/mol
LogP4.73
Rot. Bonds5

About 1-(4-methylphenyl)-2-[5-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium-1-yl]ethanone

1-(4-methylphenyl)-2-[5-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium-1-yl]ethanone (PubChem CID 176809923) has the molecular formula C24H23N2O+ and a molecular weight of 355.46 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-[5-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-[5-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium-1-yl]ethanone
PubChem CID176809923
Molecular FormulaC24H23N2O+
Molecular Weight355.46 g/mol
Exact Mass355.18
IUPAC Name1-(4-methylphenyl)-2-[5-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium-1-yl]ethanone
SMILESCc1ccc(C(=O)Cn2ccc3c[n+](C(C)c4ccccc4)ccc32)cc1
InChIInChI=1S/C24H23N2O/c1-18-8-10-21(11-9-18)24(27)17-26-14-12-22-16-25(15-13-23(22)26)19(2)20-6-4-3-5-7-20/h3-16,19H,17H2,1-2H3/q+1
InChIKeyVDYVQVGDHXAAMQ-UHFFFAOYSA-N
XLogP4.73
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.73
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

1-(4-methylphenyl)-2-(1-phenylpyrrolo[3,2-c]pyridin-5-ium-5-yl)ethanone
CID 171432966
2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-methylphenyl)ethanone
CID 26723132
1-[2-(4-methylphenyl)-2-oxoethyl]pyridin-2-one
CID 3802743
1-(6-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)-5-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium
CID 176809931
4-[2-(5-methylindol-1-yl)acetyl]benzonitrile
CID 63554605
1-(4-methylphenyl)-2-[4-(1-phenylethyl)piperazin-1-yl]ethanone
CID 69203034
1-(3,4-dimethylphenyl)-2-(5-propan-2-ylindol-1-yl)ethanone
CID 110831104
1-(4-methylphenyl)-2-(4-phenylmethoxyindol-1-yl)ethanone
CID 84571772
3-(5-methylindol-1-yl)-1-phenylpropan-1-one
CID 116691935
2-(2-benzoylimidazol-1-yl)-1-(4-methylphenyl)ethanone
CID 11266682
2-indol-1-yl-N-[1-(4-methylphenyl)ethylideneamino]acetamide
CID 4258982
2-(2-amino-3-methylimidazol-3-ium-1-yl)-1-phenylethanone chloride
CID 87585051

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-[5-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium-1-yl]ethanone?
The IUPAC name of 1-(4-methylphenyl)-2-[5-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium-1-yl]ethanone (CID 176809923) is 1-(4-methylphenyl)-2-[5-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium-1-yl]ethanone.
What is the SMILES notation for 1-(4-methylphenyl)-2-[5-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium-1-yl]ethanone?
The canonical SMILES for 1-(4-methylphenyl)-2-[5-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium-1-yl]ethanone is Cc1ccc(C(=O)Cn2ccc3c[n+](C(C)c4ccccc4)ccc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-[5-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium-1-yl]ethanone?
The InChIKey is VDYVQVGDHXAAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N2O/c1-18-8-10-21(11-9-18)24(27)17-26-14-12-22-16-25(15-13-23(22)26)19(2)20-6-4-3-5-7-20/h3-16,19H,17H2,1-2H3/q+1.
What are the key properties of 1-(4-methylphenyl)-2-[5-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium-1-yl]ethanone?
1-(4-methylphenyl)-2-[5-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium-1-yl]ethanone has a molecular weight of 355.46 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-[5-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium-1-yl]ethanone is sourced from PubChem (CID 176809923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).