(3aS,6aR)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C15H17N3O4S — CID 120679300

IUPAC(3aS,6aR)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CCC[C@H]1CN(S(=O)(=O)c1c[nH]c3ncccc13)C2
InChIInChI=1S/C15H17N3O4S/c19-14(20)15-5-1-3-10(15)8-18(9-15)23(21,22)12-7-17-13-11(12)4-2-6-16-13/h2,4,6-7,10H,1,3,5,8-9H2,(H,16,17)(H,19,20)/t10-,15+/m0/s1
InChIKeyVTQKYCCEEGMDKS-ZUZCIYMTSA-N
MW335.38 g/mol
LogP1.44
Rot. Bonds3

About (3aS,6aR)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120679300) has the molecular formula C15H17N3O4S and a molecular weight of 335.38 g/mol. Its IUPAC name is (3aS,6aR)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120679300
Molecular FormulaC15H17N3O4S
Molecular Weight335.38 g/mol
Exact Mass335.09
IUPAC Name(3aS,6aR)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CCC[C@H]1CN(S(=O)(=O)c1c[nH]c3ncccc13)C2
InChIInChI=1S/C15H17N3O4S/c19-14(20)15-5-1-3-10(15)8-18(9-15)23(21,22)12-7-17-13-11(12)4-2-6-16-13/h2,4,6-7,10H,1,3,5,8-9H2,(H,16,17)(H,19,20)/t10-,15+/m0/s1
InChIKeyVTQKYCCEEGMDKS-ZUZCIYMTSA-N
XLogP1.44
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,6aR)-2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070644
(3aS,6aR)-2-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683220
(3aS,6aR)-2-quinolin-6-ylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679416
1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidine-3-carboxylic acid
CID 63030810
1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidin-3-ol
CID 55132702
3-(3-cyclopentylpyrrolidin-1-yl)sulfonyl-1H-pyrrolo[2,3-b]pyridine
CID 128851562
(3aS,6aR)-2-(3-bromo-2-methylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679610
1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperidin-3-amine
CID 61168849
[1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidin-3-yl]methanol
CID 62370984
3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridine
CID 66212008
(3aS,6aR)-2-(2,5-dimethylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679523
(3aS,6aR)-2-(5-chloro-2-fluorophenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070881

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120679300) is (3aS,6aR)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(O)[C@@]12CCC[C@H]1CN(S(=O)(=O)c1c[nH]c3ncccc13)C2.
What is the InChIKey of (3aS,6aR)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is VTQKYCCEEGMDKS-ZUZCIYMTSA-N. The full InChI is InChI=1S/C15H17N3O4S/c19-14(20)15-5-1-3-10(15)8-18(9-15)23(21,22)12-7-17-13-11(12)4-2-6-16-13/h2,4,6-7,10H,1,3,5,8-9H2,(H,16,17)(H,19,20)/t10-,15+/m0/s1.
What are the key properties of (3aS,6aR)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 335.38 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120679300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).