1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylbutan-1-ol

C18H20N2O3S — CID 67228631

IUPAC1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylbutan-1-ol
SMILESCC(C)CC(O)c1cc2cccnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H20N2O3S/c1-13(2)11-17(21)16-12-14-7-6-10-19-18(14)20(16)24(22,23)15-8-4-3-5-9-15/h3-10,12-13,17,21H,11H2,1-2H3
InChIKeyPCBOFHRAFPBXEO-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.35
Rot. Bonds5

About 1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylbutan-1-ol

1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylbutan-1-ol (PubChem CID 67228631) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylbutan-1-ol.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylbutan-1-ol
PubChem CID67228631
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylbutan-1-ol
SMILESCC(C)CC(O)c1cc2cccnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H20N2O3S/c1-13(2)11-17(21)16-12-14-7-6-10-19-18(14)20(16)24(22,23)15-8-4-3-5-9-15/h3-10,12-13,17,21H,11H2,1-2H3
InChIKeyPCBOFHRAFPBXEO-UHFFFAOYSA-N
XLogP3.35
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylbutan-1-ol?
The IUPAC name of 1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylbutan-1-ol (CID 67228631) is 1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylbutan-1-ol.
What is the SMILES notation for 1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylbutan-1-ol?
The canonical SMILES for 1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylbutan-1-ol is CC(C)CC(O)c1cc2cccnc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylbutan-1-ol?
The InChIKey is PCBOFHRAFPBXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-13(2)11-17(21)16-12-14-7-6-10-19-18(14)20(16)24(22,23)15-8-4-3-5-9-15/h3-10,12-13,17,21H,11H2,1-2H3.
What are the key properties of 1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylbutan-1-ol?
1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylbutan-1-ol has a molecular weight of 344.44 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylbutan-1-ol is sourced from PubChem (CID 67228631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).