6-dodecylsulfonyl-1H-pyrrolo[2,3-b]pyridine

C19H30N2O2S — CID 69264117

IUPAC6-dodecylsulfonyl-1H-pyrrolo[2,3-b]pyridine
SMILESCCCCCCCCCCCCS(=O)(=O)c1ccc2cc[nH]c2n1
InChIInChI=1S/C19H30N2O2S/c1-2-3-4-5-6-7-8-9-10-11-16-24(22,23)18-13-12-17-14-15-20-19(17)21-18/h12-15H,2-11,16H2,1H3,(H,20,21)
InChIKeyUQHVPSOHULEWFT-UHFFFAOYSA-N
MW350.53 g/mol
LogP5.26
Rot. Bonds12

About 6-dodecylsulfonyl-1H-pyrrolo[2,3-b]pyridine

6-dodecylsulfonyl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 69264117) has the molecular formula C19H30N2O2S and a molecular weight of 350.53 g/mol. Its IUPAC name is 6-dodecylsulfonyl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name6-dodecylsulfonyl-1H-pyrrolo[2,3-b]pyridine
PubChem CID69264117
Molecular FormulaC19H30N2O2S
Molecular Weight350.53 g/mol
Exact Mass350.20
IUPAC Name6-dodecylsulfonyl-1H-pyrrolo[2,3-b]pyridine
SMILESCCCCCCCCCCCCS(=O)(=O)c1ccc2cc[nH]c2n1
InChIInChI=1S/C19H30N2O2S/c1-2-3-4-5-6-7-8-9-10-11-16-24(22,23)18-13-12-17-14-15-20-19(17)21-18/h12-15H,2-11,16H2,1H3,(H,20,21)
InChIKeyUQHVPSOHULEWFT-UHFFFAOYSA-N
XLogP5.26
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.53
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6-dodecylsulfonyl-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 6-dodecylsulfonyl-1H-pyrrolo[2,3-b]pyridine (CID 69264117) is 6-dodecylsulfonyl-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 6-dodecylsulfonyl-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 6-dodecylsulfonyl-1H-pyrrolo[2,3-b]pyridine is CCCCCCCCCCCCS(=O)(=O)c1ccc2cc[nH]c2n1.
What is the InChIKey of 6-dodecylsulfonyl-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is UQHVPSOHULEWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2S/c1-2-3-4-5-6-7-8-9-10-11-16-24(22,23)18-13-12-17-14-15-20-19(17)21-18/h12-15H,2-11,16H2,1H3,(H,20,21).
What are the key properties of 6-dodecylsulfonyl-1H-pyrrolo[2,3-b]pyridine?
6-dodecylsulfonyl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 350.53 g/mol, XLogP of 5.26, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-dodecylsulfonyl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 69264117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).