tert-butyl 5-cyano-3-(4-methylsulfonyloxybutyl)pyrrolo[2,3-b]pyridine-1-carboxylate

C18H23N3O5S — CID 73013579

IUPACtert-butyl 5-cyano-3-(4-methylsulfonyloxybutyl)pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CCCCOS(C)(=O)=O)c2cc(C#N)cnc21
InChIInChI=1S/C18H23N3O5S/c1-18(2,3)26-17(22)21-12-14(7-5-6-8-25-27(4,23)24)15-9-13(10-19)11-20-16(15)21/h9,11-12H,5-8H2,1-4H3
InChIKeyAEOIHQSLZJFJKD-UHFFFAOYSA-N
MW393.47 g/mol
LogP2.99
Rot. Bonds6

About tert-butyl 5-cyano-3-(4-methylsulfonyloxybutyl)pyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 5-cyano-3-(4-methylsulfonyloxybutyl)pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 73013579) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is tert-butyl 5-cyano-3-(4-methylsulfonyloxybutyl)pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-cyano-3-(4-methylsulfonyloxybutyl)pyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID73013579
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Nametert-butyl 5-cyano-3-(4-methylsulfonyloxybutyl)pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CCCCOS(C)(=O)=O)c2cc(C#N)cnc21
InChIInChI=1S/C18H23N3O5S/c1-18(2,3)26-17(22)21-12-14(7-5-6-8-25-27(4,23)24)15-9-13(10-19)11-20-16(15)21/h9,11-12H,5-8H2,1-4H3
InChIKeyAEOIHQSLZJFJKD-UHFFFAOYSA-N
XLogP2.99
TPSA111.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-cyano-3-(4-methylsulfonyloxybutyl)pyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-cyano-3-(4-methylsulfonyloxybutyl)pyrrolo[2,3-b]pyridine-1-carboxylate (CID 73013579) is tert-butyl 5-cyano-3-(4-methylsulfonyloxybutyl)pyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-cyano-3-(4-methylsulfonyloxybutyl)pyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-cyano-3-(4-methylsulfonyloxybutyl)pyrrolo[2,3-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1cc(CCCCOS(C)(=O)=O)c2cc(C#N)cnc21.
What is the InChIKey of tert-butyl 5-cyano-3-(4-methylsulfonyloxybutyl)pyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is AEOIHQSLZJFJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-18(2,3)26-17(22)21-12-14(7-5-6-8-25-27(4,23)24)15-9-13(10-19)11-20-16(15)21/h9,11-12H,5-8H2,1-4H3.
What are the key properties of tert-butyl 5-cyano-3-(4-methylsulfonyloxybutyl)pyrrolo[2,3-b]pyridine-1-carboxylate?
tert-butyl 5-cyano-3-(4-methylsulfonyloxybutyl)pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 393.47 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-cyano-3-(4-methylsulfonyloxybutyl)pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 73013579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).