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

C22H19N2O+ — CID 171432966

IUPAC1-(4-methylphenyl)-2-(1-phenylpyrrolo[3,2-c]pyridin-5-ium-5-yl)ethanone
SMILESCc1ccc(C(=O)C[n+]2ccc3c(ccn3-c3ccccc3)c2)cc1
InChIInChI=1S/C22H19N2O/c1-17-7-9-18(10-8-17)22(25)16-23-13-12-21-19(15-23)11-14-24(21)20-5-3-2-4-6-20/h2-15H,16H2,1H3/q+1
InChIKeyFMHIVKNSCZPLRU-UHFFFAOYSA-N
MW327.41 g/mol
LogP4.11
Rot. Bonds4

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

1-(4-methylphenyl)-2-(1-phenylpyrrolo[3,2-c]pyridin-5-ium-5-yl)ethanone (PubChem CID 171432966) has the molecular formula C22H19N2O+ and a molecular weight of 327.41 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-(1-phenylpyrrolo[3,2-c]pyridin-5-ium-5-yl)ethanone.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-(1-phenylpyrrolo[3,2-c]pyridin-5-ium-5-yl)ethanone
PubChem CID171432966
Molecular FormulaC22H19N2O+
Molecular Weight327.41 g/mol
Exact Mass327.15
IUPAC Name1-(4-methylphenyl)-2-(1-phenylpyrrolo[3,2-c]pyridin-5-ium-5-yl)ethanone
SMILESCc1ccc(C(=O)C[n+]2ccc3c(ccn3-c3ccccc3)c2)cc1
InChIInChI=1S/C22H19N2O/c1-17-7-9-18(10-8-17)22(25)16-23-13-12-21-19(15-23)11-14-24(21)20-5-3-2-4-6-20/h2-15H,16H2,1H3/q+1
InChIKeyFMHIVKNSCZPLRU-UHFFFAOYSA-N
XLogP4.11
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 54.11
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

2-[4-(benzylamino)-3-methylpyridin-1-ium-1-yl]-1-(4-methylphenyl)ethanone
CID 171432945
1-(4-methylphenyl)-2-[5-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium-1-yl]ethanone
CID 176809923
2-phenacylisoquinolin-2-ium-6-carboxylic acid
CID 139739963
1-(4-methylphenyl)-2-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone
CID 10409474
2-[4-(4-methylphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide
CID 126958246
2-[1-methyl-2-(2,4,5-trimethoxyphenyl)imidazo[4,5-c]pyridin-5-ium-5-yl]-1-phenylethanone bromide
CID 2852124
1-(4-bromophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethanone bromide
CID 14913611
2-(3-methylpyrazin-1-ium-1-yl)-1-phenylethanone
CID 15147308
2-(7-bromoisoquinolin-2-ium-2-yl)-1-phenylethanone
CID 139739325
2-(4-aminopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide
CID 46786462
2,2-dimethyl-1-(1-phenacylpyridin-1-ium-4-yl)propan-1-one
CID 139732290
1-(4-methylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone iodide
CID 14438050

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-(1-phenylpyrrolo[3,2-c]pyridin-5-ium-5-yl)ethanone?
The IUPAC name of 1-(4-methylphenyl)-2-(1-phenylpyrrolo[3,2-c]pyridin-5-ium-5-yl)ethanone (CID 171432966) is 1-(4-methylphenyl)-2-(1-phenylpyrrolo[3,2-c]pyridin-5-ium-5-yl)ethanone.
What is the SMILES notation for 1-(4-methylphenyl)-2-(1-phenylpyrrolo[3,2-c]pyridin-5-ium-5-yl)ethanone?
The canonical SMILES for 1-(4-methylphenyl)-2-(1-phenylpyrrolo[3,2-c]pyridin-5-ium-5-yl)ethanone is Cc1ccc(C(=O)C[n+]2ccc3c(ccn3-c3ccccc3)c2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-(1-phenylpyrrolo[3,2-c]pyridin-5-ium-5-yl)ethanone?
The InChIKey is FMHIVKNSCZPLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N2O/c1-17-7-9-18(10-8-17)22(25)16-23-13-12-21-19(15-23)11-14-24(21)20-5-3-2-4-6-20/h2-15H,16H2,1H3/q+1.
What are the key properties of 1-(4-methylphenyl)-2-(1-phenylpyrrolo[3,2-c]pyridin-5-ium-5-yl)ethanone?
1-(4-methylphenyl)-2-(1-phenylpyrrolo[3,2-c]pyridin-5-ium-5-yl)ethanone has a molecular weight of 327.41 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-(1-phenylpyrrolo[3,2-c]pyridin-5-ium-5-yl)ethanone is sourced from PubChem (CID 171432966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).