[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methanol

C12H15ClN2O3S — CID 118915052

IUPAC[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methanol
SMILESCS(=O)(=O)CCCn1c(CO)cc2nc(Cl)ccc21
InChIInChI=1S/C12H15ClN2O3S/c1-19(17,18)6-2-5-15-9(8-16)7-10-11(15)3-4-12(13)14-10/h3-4,7,16H,2,5-6,8H2,1H3
InChIKeyVSWIUFMFBZGBLN-UHFFFAOYSA-N
MW302.78 g/mol
LogP1.62
Rot. Bonds5

About [5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methanol

[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methanol (PubChem CID 118915052) has the molecular formula C12H15ClN2O3S and a molecular weight of 302.78 g/mol. Its IUPAC name is [5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methanol.

Molecular Properties

Compound Name[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methanol
PubChem CID118915052
Molecular FormulaC12H15ClN2O3S
Molecular Weight302.78 g/mol
Exact Mass302.05
IUPAC Name[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methanol
SMILESCS(=O)(=O)CCCn1c(CO)cc2nc(Cl)ccc21
InChIInChI=1S/C12H15ClN2O3S/c1-19(17,18)6-2-5-15-9(8-16)7-10-11(15)3-4-12(13)14-10/h3-4,7,16H,2,5-6,8H2,1H3
InChIKeyVSWIUFMFBZGBLN-UHFFFAOYSA-N
XLogP1.62
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one;3-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropyl-5-methylbenzimidazol-2-one;1-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(oxetan-3-yl)benzimidazol-2-one
CID 160518166
1-[[5-chloro-1-(3-methylbutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one;1-[[5-chloro-1-(3-methylbutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(oxetan-3-yl)benzimidazol-2-one;1-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one
CID 159751118
5-bromo-2-(diethoxymethyl)-1-(3-methylsulfonylpropyl)benzimidazole
CID 67992646
2-methyl-1-(3-methylsulfonylpropyl)benzimidazole
CID 79760730
5-chloro-2-(chloromethyl)-1-(2-methylsulfonylethyl)benzimidazole
CID 54935133
1-(3-methylsulfonylpropyl)imidazo[4,5-c]pyridin-2-amine
CID 79296529
2-(2-chloroethyl)-5-fluoro-6-methyl-1-(3-methylsulfonylpropyl)benzimidazole
CID 103593576
[1-[3-(amino-methyl-oxo-λ6-sulfanylidene)propyl]-5-chloroindol-2-yl]methanol
CID 123941620
2-(2-chloroethyl)-6-fluoro-5-iodo-1-(3-methylsulfonylpropyl)benzimidazole
CID 66095904
2-[5-amino-2-(hydroxymethyl)benzimidazol-1-yl]ethanesulfonamide
CID 55091658
methyl 4-[5-chloro-1-(3-fluorophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate
CID 141163481
[1-(3-methylsulfonylpropyl)pyrrol-3-yl]methanol
CID 66400171

Frequently Asked Questions

What is the IUPAC name of [5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methanol?
The IUPAC name of [5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methanol (CID 118915052) is [5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methanol.
What is the SMILES notation for [5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methanol?
The canonical SMILES for [5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methanol is CS(=O)(=O)CCCn1c(CO)cc2nc(Cl)ccc21.
What is the InChIKey of [5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methanol?
The InChIKey is VSWIUFMFBZGBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3S/c1-19(17,18)6-2-5-15-9(8-16)7-10-11(15)3-4-12(13)14-10/h3-4,7,16H,2,5-6,8H2,1H3.
What are the key properties of [5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methanol?
[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methanol has a molecular weight of 302.78 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methanol is sourced from PubChem (CID 118915052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).