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

C25H25N3O3S — CID 58172475

IUPAC3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-1-benzylpiperidin-3-ol
SMILESO=S(=O)(c1ccccc1)n1c(C2(O)CCCN(Cc3ccccc3)C2)cc2cccnc21
InChIInChI=1S/C25H25N3O3S/c29-25(14-8-16-27(19-25)18-20-9-3-1-4-10-20)23-17-21-11-7-15-26-24(21)28(23)32(30,31)22-12-5-2-6-13-22/h1-7,9-13,15,17,29H,8,14,16,18-19H2
InChIKeyQUOJYDPAUZZNJO-UHFFFAOYSA-N
MW447.56 g/mol
LogP3.76
Rot. Bonds5

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

3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-1-benzylpiperidin-3-ol (PubChem CID 58172475) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is 3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-1-benzylpiperidin-3-ol.

Molecular Properties

Compound Name3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-1-benzylpiperidin-3-ol
PubChem CID58172475
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-1-benzylpiperidin-3-ol
SMILESO=S(=O)(c1ccccc1)n1c(C2(O)CCCN(Cc3ccccc3)C2)cc2cccnc21
InChIInChI=1S/C25H25N3O3S/c29-25(14-8-16-27(19-25)18-20-9-3-1-4-10-20)23-17-21-11-7-15-26-24(21)28(23)32(30,31)22-12-5-2-6-13-22/h1-7,9-13,15,17,29H,8,14,16,18-19H2
InChIKeyQUOJYDPAUZZNJO-UHFFFAOYSA-N
XLogP3.76
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-1-benzylpiperidin-3-ol?
The IUPAC name of 3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-1-benzylpiperidin-3-ol (CID 58172475) is 3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-1-benzylpiperidin-3-ol.
What is the SMILES notation for 3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-1-benzylpiperidin-3-ol?
The canonical SMILES for 3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-1-benzylpiperidin-3-ol is O=S(=O)(c1ccccc1)n1c(C2(O)CCCN(Cc3ccccc3)C2)cc2cccnc21.
What is the InChIKey of 3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-1-benzylpiperidin-3-ol?
The InChIKey is QUOJYDPAUZZNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c29-25(14-8-16-27(19-25)18-20-9-3-1-4-10-20)23-17-21-11-7-15-26-24(21)28(23)32(30,31)22-12-5-2-6-13-22/h1-7,9-13,15,17,29H,8,14,16,18-19H2.
What are the key properties of 3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-1-benzylpiperidin-3-ol?
3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-1-benzylpiperidin-3-ol has a molecular weight of 447.56 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-1-benzylpiperidin-3-ol is sourced from PubChem (CID 58172475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).