4-[2-(cyclopropylmethoxy)-5-cyclopropylsulfanylphenyl]-7-methoxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium

C22H25N2O2S+ — CID 135278740

IUPAC4-[2-(cyclopropylmethoxy)-5-cyclopropylsulfanylphenyl]-7-methoxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium
SMILESCO[n+]1c(C)cc(-c2cc(SC3CC3)ccc2OCC2CC2)c2cc[nH]c21
InChIInChI=1S/C22H24N2O2S/c1-14-11-19(18-9-10-23-22(18)24(14)25-2)20-12-17(27-16-5-6-16)7-8-21(20)26-13-15-3-4-15/h7-12,15-16H,3-6,13H2,1-2H3/p+1
InChIKeyYNEMTAKZVCZUBW-UHFFFAOYSA-O
MW381.52 g/mol
LogP4.53
Rot. Bonds7

About 4-[2-(cyclopropylmethoxy)-5-cyclopropylsulfanylphenyl]-7-methoxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium

4-[2-(cyclopropylmethoxy)-5-cyclopropylsulfanylphenyl]-7-methoxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium (PubChem CID 135278740) has the molecular formula C22H25N2O2S+ and a molecular weight of 381.52 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-cyclopropylsulfanylphenyl]-7-methoxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)-5-cyclopropylsulfanylphenyl]-7-methoxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium
PubChem CID135278740
Molecular FormulaC22H25N2O2S+
Molecular Weight381.52 g/mol
Exact Mass381.16
IUPAC Name4-[2-(cyclopropylmethoxy)-5-cyclopropylsulfanylphenyl]-7-methoxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium
SMILESCO[n+]1c(C)cc(-c2cc(SC3CC3)ccc2OCC2CC2)c2cc[nH]c21
InChIInChI=1S/C22H24N2O2S/c1-14-11-19(18-9-10-23-22(18)24(14)25-2)20-12-17(27-16-5-6-16)7-8-21(20)26-13-15-3-4-15/h7-12,15-16H,3-6,13H2,1-2H3/p+1
InChIKeyYNEMTAKZVCZUBW-UHFFFAOYSA-O
XLogP4.53
TPSA38.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4,4-difluorocyclohexyl)oxy-5-ethylsulfanylphenyl]-7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium
CID 135278896
8-[2-(cyclopropylmethoxy)-5-methylsulfanylphenyl]-2,2,6-trimethyl-1,3-dihydroindolizin-5-one
CID 122633953
[6-(4-ethenyl-4-fluorocyclohexyl)oxy-5-(7-methoxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)-3-pyridinyl]methanamine
CID 135278699
6-[2-(cyclopropylmethoxy)-5-methylsulfanylphenyl]-2,5-dimethylpyridazin-3-one
CID 134311470
3-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one
CID 90416306
5-[2-(cyclopropylmethoxy)-5-methylsulfanylphenyl]-3-(dimethylamino)-1-methylpyridin-2-one
CID 134311541
1-cyclobutyl-5-[2-(cyclopropylmethoxy)-5-methylsulfanylphenyl]-3-methylpyridin-2-one
CID 123370853
4-[5-(cyclobutylsulfonimidoyl)-2-(cyclopropylmethoxy)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135227042
4-[2-(cyclopropylmethoxy)-5-ethylsulfanylphenyl]-2-methyl-2,7-naphthyridin-1-one
CID 163854979
1-(cyclopropylmethoxy)-4-ethyl-2-methylbenzene
CID 155323138
2-[4-(cyclopropylmethoxy)-3-methoxyphenyl]propan-1-ol
CID 117345325
4-cyclopentylsulfanyl-2-ethoxyaniline
CID 63677184

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethoxy)-5-cyclopropylsulfanylphenyl]-7-methoxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium?
The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-cyclopropylsulfanylphenyl]-7-methoxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium (CID 135278740) is 4-[2-(cyclopropylmethoxy)-5-cyclopropylsulfanylphenyl]-7-methoxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium.
What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-5-cyclopropylsulfanylphenyl]-7-methoxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-cyclopropylsulfanylphenyl]-7-methoxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium is CO[n+]1c(C)cc(-c2cc(SC3CC3)ccc2OCC2CC2)c2cc[nH]c21.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)-5-cyclopropylsulfanylphenyl]-7-methoxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium?
The InChIKey is YNEMTAKZVCZUBW-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24N2O2S/c1-14-11-19(18-9-10-23-22(18)24(14)25-2)20-12-17(27-16-5-6-16)7-8-21(20)26-13-15-3-4-15/h7-12,15-16H,3-6,13H2,1-2H3/p+1.
What are the key properties of 4-[2-(cyclopropylmethoxy)-5-cyclopropylsulfanylphenyl]-7-methoxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium?
4-[2-(cyclopropylmethoxy)-5-cyclopropylsulfanylphenyl]-7-methoxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium has a molecular weight of 381.52 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethoxy)-5-cyclopropylsulfanylphenyl]-7-methoxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium is sourced from PubChem (CID 135278740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).