6-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carbaldehyde

C19H12IN3O3S — CID 129186677

IUPAC6-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carbaldehyde
SMILESO=Cc1cccc(-c2cnc3c(c2)cc(I)n3S(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C19H12IN3O3S/c20-18-10-13-9-14(17-8-4-5-15(12-24)22-17)11-21-19(13)23(18)27(25,26)16-6-2-1-3-7-16/h1-12H
InChIKeyRVCRMBIBQAWXGY-UHFFFAOYSA-N
MW489.29 g/mol
LogP3.75
Rot. Bonds4

About 6-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carbaldehyde

6-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carbaldehyde (PubChem CID 129186677) has the molecular formula C19H12IN3O3S and a molecular weight of 489.29 g/mol. Its IUPAC name is 6-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carbaldehyde.

Molecular Properties

Compound Name6-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carbaldehyde
PubChem CID129186677
Molecular FormulaC19H12IN3O3S
Molecular Weight489.29 g/mol
Exact Mass488.96
IUPAC Name6-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carbaldehyde
SMILESO=Cc1cccc(-c2cnc3c(c2)cc(I)n3S(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C19H12IN3O3S/c20-18-10-13-9-14(17-8-4-5-15(12-24)22-17)11-21-19(13)23(18)27(25,26)16-6-2-1-3-7-16/h1-12H
InChIKeyRVCRMBIBQAWXGY-UHFFFAOYSA-N
XLogP3.75
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.29
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carbaldehyde?
The IUPAC name of 6-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carbaldehyde (CID 129186677) is 6-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carbaldehyde.
What is the SMILES notation for 6-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carbaldehyde?
The canonical SMILES for 6-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carbaldehyde is O=Cc1cccc(-c2cnc3c(c2)cc(I)n3S(=O)(=O)c2ccccc2)n1.
What is the InChIKey of 6-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carbaldehyde?
The InChIKey is RVCRMBIBQAWXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12IN3O3S/c20-18-10-13-9-14(17-8-4-5-15(12-24)22-17)11-21-19(13)23(18)27(25,26)16-6-2-1-3-7-16/h1-12H.
What are the key properties of 6-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carbaldehyde?
6-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carbaldehyde has a molecular weight of 489.29 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carbaldehyde is sourced from PubChem (CID 129186677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).