[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl] methanesulfonate

C17H20N2O4S — CID 87669165

IUPAC[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl] methanesulfonate
SMILESCOc1ccc(N2CCc3c(OS(C)(=O)=O)cc(C)nc32)c(C)c1
InChIInChI=1S/C17H20N2O4S/c1-11-9-13(22-3)5-6-15(11)19-8-7-14-16(23-24(4,20)21)10-12(2)18-17(14)19/h5-6,9-10H,7-8H2,1-4H3
InChIKeyJZHZGZFLDHMUCA-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.74
Rot. Bonds4

About [1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl] methanesulfonate

[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl] methanesulfonate (PubChem CID 87669165) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is [1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl] methanesulfonate.

Molecular Properties

Compound Name[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl] methanesulfonate
PubChem CID87669165
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl] methanesulfonate
SMILESCOc1ccc(N2CCc3c(OS(C)(=O)=O)cc(C)nc32)c(C)c1
InChIInChI=1S/C17H20N2O4S/c1-11-9-13(22-3)5-6-15(11)19-8-7-14-16(23-24(4,20)21)10-12(2)18-17(14)19/h5-6,9-10H,7-8H2,1-4H3
InChIKeyJZHZGZFLDHMUCA-UHFFFAOYSA-N
XLogP2.74
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]phenyl]imidazolidin-2-one
CID 11983543
1-(4-ethoxy-2-methylphenyl)-4-iodo-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine
CID 25157511
ethyl 2-[[1-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]amino]acetate
CID 67311686
5-[1-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-2-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-ium-2-carboxylate
CID 68643585
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]imidazolidin-2-one
CID 67312116
1-(4-methoxy-2-methylphenyl)pyrrolidin-2-one
CID 25155815
3-bromo-1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine
CID 69047763
1-(4-methoxy-2-methylphenyl)imidazolidin-2-one
CID 115370632
3-cyclopropyl-1-(4-methoxy-2-methylphenyl)-1,4-diazepane-2,5-dione
CID 64970134
4-[7-(2,4-dimethylphenyl)-4-(3-methoxyphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]morpholine
CID 67386081
(4-methoxy-3-methylphenyl) methanesulfonate
CID 88542122
6,7-dimethoxy-4-(5-methoxy-2,3-dihydroindol-1-yl)quinazoline;methanesulfonic acid
CID 86752367

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl] methanesulfonate?
The IUPAC name of [1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl] methanesulfonate (CID 87669165) is [1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl] methanesulfonate.
What is the SMILES notation for [1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl] methanesulfonate?
The canonical SMILES for [1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl] methanesulfonate is COc1ccc(N2CCc3c(OS(C)(=O)=O)cc(C)nc32)c(C)c1.
What is the InChIKey of [1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl] methanesulfonate?
The InChIKey is JZHZGZFLDHMUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-11-9-13(22-3)5-6-15(11)19-8-7-14-16(23-24(4,20)21)10-12(2)18-17(14)19/h5-6,9-10H,7-8H2,1-4H3.
What are the key properties of [1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl] methanesulfonate?
[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl] methanesulfonate has a molecular weight of 348.42 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl] methanesulfonate is sourced from PubChem (CID 87669165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).