2-formyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-1-sulfinate

C18H16N3O5S2- — CID 89292267

IUPAC2-formyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-1-sulfinate
SMILESO=Cc1cc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)ccnc2n1S(=O)[O-]
InChIInChI=1S/C18H17N3O5S2/c22-12-14-11-17-16(7-8-19-18(17)21(14)27(23)24)13-3-5-15(6-4-13)28(25,26)20-9-1-2-10-20/h3-8,11-12H,1-2,9-10H2,(H,23,24)/p-1
InChIKeyPRIXMOHKBUEJIT-UHFFFAOYSA-M
MW418.48 g/mol
LogP1.94
Rot. Bonds5

About 2-formyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-1-sulfinate

2-formyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-1-sulfinate (PubChem CID 89292267) has the molecular formula C18H16N3O5S2- and a molecular weight of 418.48 g/mol. Its IUPAC name is 2-formyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-1-sulfinate.

Molecular Properties

Compound Name2-formyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-1-sulfinate
PubChem CID89292267
Molecular FormulaC18H16N3O5S2-
Molecular Weight418.48 g/mol
Exact Mass418.05
IUPAC Name2-formyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-1-sulfinate
SMILESO=Cc1cc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)ccnc2n1S(=O)[O-]
InChIInChI=1S/C18H17N3O5S2/c22-12-14-11-17-16(7-8-19-18(17)21(14)27(23)24)13-3-5-15(6-4-13)28(25,26)20-9-1-2-10-20/h3-8,11-12H,1-2,9-10H2,(H,23,24)/p-1
InChIKeyPRIXMOHKBUEJIT-UHFFFAOYSA-M
XLogP1.94
TPSA112.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-formyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-1-sulfinate?
The IUPAC name of 2-formyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-1-sulfinate (CID 89292267) is 2-formyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-1-sulfinate.
What is the SMILES notation for 2-formyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-1-sulfinate?
The canonical SMILES for 2-formyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-1-sulfinate is O=Cc1cc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)ccnc2n1S(=O)[O-].
What is the InChIKey of 2-formyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-1-sulfinate?
The InChIKey is PRIXMOHKBUEJIT-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H17N3O5S2/c22-12-14-11-17-16(7-8-19-18(17)21(14)27(23)24)13-3-5-15(6-4-13)28(25,26)20-9-1-2-10-20/h3-8,11-12H,1-2,9-10H2,(H,23,24)/p-1.
What are the key properties of 2-formyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-1-sulfinate?
2-formyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-1-sulfinate has a molecular weight of 418.48 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine-1-sulfinate is sourced from PubChem (CID 89292267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).