tert-butyl 4-[(4-ethoxyphenyl)methylsulfanyl]pyrrolo[2,3-b]pyridine-1-carboxylate

C21H24N2O3S — CID 168898551

IUPACtert-butyl 4-[(4-ethoxyphenyl)methylsulfanyl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCCOc1ccc(CSc2ccnc3c2ccn3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H24N2O3S/c1-5-25-16-8-6-15(7-9-16)14-27-18-10-12-22-19-17(18)11-13-23(19)20(24)26-21(2,3)4/h6-13H,5,14H2,1-4H3
InChIKeyCGTJESVQZBAQBQ-UHFFFAOYSA-N
MW384.50 g/mol
LogP5.51
Rot. Bonds5

About tert-butyl 4-[(4-ethoxyphenyl)methylsulfanyl]pyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 4-[(4-ethoxyphenyl)methylsulfanyl]pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 168898551) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is tert-butyl 4-[(4-ethoxyphenyl)methylsulfanyl]pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-ethoxyphenyl)methylsulfanyl]pyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID168898551
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Nametert-butyl 4-[(4-ethoxyphenyl)methylsulfanyl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCCOc1ccc(CSc2ccnc3c2ccn3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H24N2O3S/c1-5-25-16-8-6-15(7-9-16)14-27-18-10-12-22-19-17(18)11-13-23(19)20(24)26-21(2,3)4/h6-13H,5,14H2,1-4H3
InChIKeyCGTJESVQZBAQBQ-UHFFFAOYSA-N
XLogP5.51
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.50
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-ethoxyphenyl)methylsulfanyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-ethoxyphenyl)methylsulfanyl]pyrrolo[2,3-b]pyridine-1-carboxylate (CID 168898551) is tert-butyl 4-[(4-ethoxyphenyl)methylsulfanyl]pyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-ethoxyphenyl)methylsulfanyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-ethoxyphenyl)methylsulfanyl]pyrrolo[2,3-b]pyridine-1-carboxylate is CCOc1ccc(CSc2ccnc3c2ccn3C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-[(4-ethoxyphenyl)methylsulfanyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is CGTJESVQZBAQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-5-25-16-8-6-15(7-9-16)14-27-18-10-12-22-19-17(18)11-13-23(19)20(24)26-21(2,3)4/h6-13H,5,14H2,1-4H3.
What are the key properties of tert-butyl 4-[(4-ethoxyphenyl)methylsulfanyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
tert-butyl 4-[(4-ethoxyphenyl)methylsulfanyl]pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 384.50 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-ethoxyphenyl)methylsulfanyl]pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 168898551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).