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

C16H20N2O3 — CID 24776792

IUPACtert-butyl 4-(1-ethoxyethenyl)pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESC=C(OCC)c1ccnc2c1ccn2C(=O)OC(C)(C)C
InChIInChI=1S/C16H20N2O3/c1-6-20-11(2)12-7-9-17-14-13(12)8-10-18(14)15(19)21-16(3,4)5/h7-10H,2,6H2,1,3-5H3
InChIKeyMEOMMQYRBLQDAO-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.83
Rot. Bonds3

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

tert-butyl 4-(1-ethoxyethenyl)pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 24776792) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is tert-butyl 4-(1-ethoxyethenyl)pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-ethoxyethenyl)pyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID24776792
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Nametert-butyl 4-(1-ethoxyethenyl)pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESC=C(OCC)c1ccnc2c1ccn2C(=O)OC(C)(C)C
InChIInChI=1S/C16H20N2O3/c1-6-20-11(2)12-7-9-17-14-13(12)8-10-18(14)15(19)21-16(3,4)5/h7-10H,2,6H2,1,3-5H3
InChIKeyMEOMMQYRBLQDAO-UHFFFAOYSA-N
XLogP3.83
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-ethoxyethenyl)pyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-ethoxyethenyl)pyrrolo[2,3-b]pyridine-1-carboxylate (CID 24776792) is tert-butyl 4-(1-ethoxyethenyl)pyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-ethoxyethenyl)pyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-ethoxyethenyl)pyrrolo[2,3-b]pyridine-1-carboxylate is C=C(OCC)c1ccnc2c1ccn2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(1-ethoxyethenyl)pyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is MEOMMQYRBLQDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-6-20-11(2)12-7-9-17-14-13(12)8-10-18(14)15(19)21-16(3,4)5/h7-10H,2,6H2,1,3-5H3.
What are the key properties of tert-butyl 4-(1-ethoxyethenyl)pyrrolo[2,3-b]pyridine-1-carboxylate?
tert-butyl 4-(1-ethoxyethenyl)pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-ethoxyethenyl)pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 24776792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).