4-(4-pyrrolidin-1-ylsulfonylphenyl)-1-sulfanylpyrrolo[2,3-b]pyridine-2-carbaldehyde

C18H17N3O3S2 — CID 89104091

IUPAC4-(4-pyrrolidin-1-ylsulfonylphenyl)-1-sulfanylpyrrolo[2,3-b]pyridine-2-carbaldehyde
SMILESO=Cc1cc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)ccnc2n1S
InChIInChI=1S/C18H17N3O3S2/c22-12-14-11-17-16(7-8-19-18(17)21(14)25)13-3-5-15(6-4-13)26(23,24)20-9-1-2-10-20/h3-8,11-12,25H,1-2,9-10H2
InChIKeyCVNAVFZQTCWUBT-UHFFFAOYSA-N
MW387.49 g/mol
LogP2.99
Rot. Bonds4

About 4-(4-pyrrolidin-1-ylsulfonylphenyl)-1-sulfanylpyrrolo[2,3-b]pyridine-2-carbaldehyde

4-(4-pyrrolidin-1-ylsulfonylphenyl)-1-sulfanylpyrrolo[2,3-b]pyridine-2-carbaldehyde (PubChem CID 89104091) has the molecular formula C18H17N3O3S2 and a molecular weight of 387.49 g/mol. Its IUPAC name is 4-(4-pyrrolidin-1-ylsulfonylphenyl)-1-sulfanylpyrrolo[2,3-b]pyridine-2-carbaldehyde.

Molecular Properties

Compound Name4-(4-pyrrolidin-1-ylsulfonylphenyl)-1-sulfanylpyrrolo[2,3-b]pyridine-2-carbaldehyde
PubChem CID89104091
Molecular FormulaC18H17N3O3S2
Molecular Weight387.49 g/mol
Exact Mass387.07
IUPAC Name4-(4-pyrrolidin-1-ylsulfonylphenyl)-1-sulfanylpyrrolo[2,3-b]pyridine-2-carbaldehyde
SMILESO=Cc1cc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)ccnc2n1S
InChIInChI=1S/C18H17N3O3S2/c22-12-14-11-17-16(7-8-19-18(17)21(14)25)13-3-5-15(6-4-13)26(23,24)20-9-1-2-10-20/h3-8,11-12,25H,1-2,9-10H2
InChIKeyCVNAVFZQTCWUBT-UHFFFAOYSA-N
XLogP2.99
TPSA72.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-pyrrolidin-1-ylsulfonylphenyl)-1-sulfanylpyrrolo[2,3-b]pyridine-2-carbaldehyde?
The IUPAC name of 4-(4-pyrrolidin-1-ylsulfonylphenyl)-1-sulfanylpyrrolo[2,3-b]pyridine-2-carbaldehyde (CID 89104091) is 4-(4-pyrrolidin-1-ylsulfonylphenyl)-1-sulfanylpyrrolo[2,3-b]pyridine-2-carbaldehyde.
What is the SMILES notation for 4-(4-pyrrolidin-1-ylsulfonylphenyl)-1-sulfanylpyrrolo[2,3-b]pyridine-2-carbaldehyde?
The canonical SMILES for 4-(4-pyrrolidin-1-ylsulfonylphenyl)-1-sulfanylpyrrolo[2,3-b]pyridine-2-carbaldehyde is O=Cc1cc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)ccnc2n1S.
What is the InChIKey of 4-(4-pyrrolidin-1-ylsulfonylphenyl)-1-sulfanylpyrrolo[2,3-b]pyridine-2-carbaldehyde?
The InChIKey is CVNAVFZQTCWUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S2/c22-12-14-11-17-16(7-8-19-18(17)21(14)25)13-3-5-15(6-4-13)26(23,24)20-9-1-2-10-20/h3-8,11-12,25H,1-2,9-10H2.
What are the key properties of 4-(4-pyrrolidin-1-ylsulfonylphenyl)-1-sulfanylpyrrolo[2,3-b]pyridine-2-carbaldehyde?
4-(4-pyrrolidin-1-ylsulfonylphenyl)-1-sulfanylpyrrolo[2,3-b]pyridine-2-carbaldehyde has a molecular weight of 387.49 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pyrrolidin-1-ylsulfonylphenyl)-1-sulfanylpyrrolo[2,3-b]pyridine-2-carbaldehyde is sourced from PubChem (CID 89104091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).