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

C20H21ClN2O3 — CID 129031455

IUPACtert-butyl 4-chloro-2-(4-ethoxyphenyl)pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCCOc1ccc(-c2cc3c(Cl)ccnc3n2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H21ClN2O3/c1-5-25-14-8-6-13(7-9-14)17-12-15-16(21)10-11-22-18(15)23(17)19(24)26-20(2,3)4/h6-12H,5H2,1-4H3
InChIKeyLOZJZEYANRDLIG-UHFFFAOYSA-N
MW372.85 g/mol
LogP5.54
Rot. Bonds3

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

tert-butyl 4-chloro-2-(4-ethoxyphenyl)pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 129031455) has the molecular formula C20H21ClN2O3 and a molecular weight of 372.85 g/mol. Its IUPAC name is tert-butyl 4-chloro-2-(4-ethoxyphenyl)pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-chloro-2-(4-ethoxyphenyl)pyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID129031455
Molecular FormulaC20H21ClN2O3
Molecular Weight372.85 g/mol
Exact Mass372.12
IUPAC Nametert-butyl 4-chloro-2-(4-ethoxyphenyl)pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCCOc1ccc(-c2cc3c(Cl)ccnc3n2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H21ClN2O3/c1-5-25-14-8-6-13(7-9-14)17-12-15-16(21)10-11-22-18(15)23(17)19(24)26-20(2,3)4/h6-12H,5H2,1-4H3
InChIKeyLOZJZEYANRDLIG-UHFFFAOYSA-N
XLogP5.54
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.85
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-2-(4-ethoxyphenyl)pyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-chloro-2-(4-ethoxyphenyl)pyrrolo[2,3-b]pyridine-1-carboxylate (CID 129031455) is tert-butyl 4-chloro-2-(4-ethoxyphenyl)pyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-chloro-2-(4-ethoxyphenyl)pyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-chloro-2-(4-ethoxyphenyl)pyrrolo[2,3-b]pyridine-1-carboxylate is CCOc1ccc(-c2cc3c(Cl)ccnc3n2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-chloro-2-(4-ethoxyphenyl)pyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is LOZJZEYANRDLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3/c1-5-25-14-8-6-13(7-9-14)17-12-15-16(21)10-11-22-18(15)23(17)19(24)26-20(2,3)4/h6-12H,5H2,1-4H3.
What are the key properties of tert-butyl 4-chloro-2-(4-ethoxyphenyl)pyrrolo[2,3-b]pyridine-1-carboxylate?
tert-butyl 4-chloro-2-(4-ethoxyphenyl)pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 372.85 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chloro-2-(4-ethoxyphenyl)pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 129031455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).