(3R)-3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-1-azabicyclo[2.2.2]octan-3-ol

C20H21N3O3S — CID 124566474

IUPAC(3R)-3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESO=S(=O)(c1ccccc1)n1c([C@]2(O)CN3CCC2CC3)cc2cccnc21
InChIInChI=1S/C20H21N3O3S/c24-20(14-22-11-8-16(20)9-12-22)18-13-15-5-4-10-21-19(15)23(18)27(25,26)17-6-2-1-3-7-17/h1-7,10,13,16,24H,8-9,11-12,14H2/t20-/m0/s1
InChIKeyYLVCOQAMEMLOSR-FQEVSTJZSA-N
MW383.47 g/mol
LogP2.19
Rot. Bonds3

About (3R)-3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-1-azabicyclo[2.2.2]octan-3-ol

(3R)-3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-1-azabicyclo[2.2.2]octan-3-ol (PubChem CID 124566474) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is (3R)-3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-1-azabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name(3R)-3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-1-azabicyclo[2.2.2]octan-3-ol
PubChem CID124566474
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name(3R)-3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESO=S(=O)(c1ccccc1)n1c([C@]2(O)CN3CCC2CC3)cc2cccnc21
InChIInChI=1S/C20H21N3O3S/c24-20(14-22-11-8-16(20)9-12-22)18-13-15-5-4-10-21-19(15)23(18)27(25,26)17-6-2-1-3-7-17/h1-7,10,13,16,24H,8-9,11-12,14H2/t20-/m0/s1
InChIKeyYLVCOQAMEMLOSR-FQEVSTJZSA-N
XLogP2.19
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-1-sulfonic acid
CID 76692976
[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-thiophen-2-ylmethanol
CID 2767904
[1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate
CID 86654505
1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-(5-bromo-2-pyridinyl)-2-cyclopentylethanol
CID 123439948
methyl 9-(benzenesulfonyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-8-carboxylate
CID 46912078
4-(benzenesulfonyl)-2,4,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene-3,5-dione
CID 53317841
N-[4-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)phenyl]benzamide
CID 23198334
2-[9-(benzenesulfonyl)pyrido[2,3-b]indol-6-yl]ethanamine
CID 58514526
1-[4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]ethynyl]phenyl]cyclobutan-1-ol
CID 53486944
3-[(Z)-1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylbut-1-enyl]-N,N-dimethylaniline
CID 67229150
[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid
CID 57416458
1-(benzenesulfonyl)-5-iodopyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 71299156

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-1-azabicyclo[2.2.2]octan-3-ol?
The IUPAC name of (3R)-3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-1-azabicyclo[2.2.2]octan-3-ol (CID 124566474) is (3R)-3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-1-azabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for (3R)-3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-1-azabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for (3R)-3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-1-azabicyclo[2.2.2]octan-3-ol is O=S(=O)(c1ccccc1)n1c([C@]2(O)CN3CCC2CC3)cc2cccnc21.
What is the InChIKey of (3R)-3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-1-azabicyclo[2.2.2]octan-3-ol?
The InChIKey is YLVCOQAMEMLOSR-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H21N3O3S/c24-20(14-22-11-8-16(20)9-12-22)18-13-15-5-4-10-21-19(15)23(18)27(25,26)17-6-2-1-3-7-17/h1-7,10,13,16,24H,8-9,11-12,14H2/t20-/m0/s1.
What are the key properties of (3R)-3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-1-azabicyclo[2.2.2]octan-3-ol?
(3R)-3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-1-azabicyclo[2.2.2]octan-3-ol has a molecular weight of 383.47 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-1-azabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 124566474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).