tert-butyl 2-phenylpyrrolo[2,3-b]pyridine-1-carboxylate

C18H18N2O2 — CID 16741499

IUPACtert-butyl 2-phenylpyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccccc2)cc2cccnc21
InChIInChI=1S/C18H18N2O2/c1-18(2,3)22-17(21)20-15(13-8-5-4-6-9-13)12-14-10-7-11-19-16(14)20/h4-12H,1-3H3
InChIKeyCLBDEEADXDQWGN-UHFFFAOYSA-N
MW294.35 g/mol
LogP4.49
Rot. Bonds1

About tert-butyl 2-phenylpyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 2-phenylpyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 16741499) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is tert-butyl 2-phenylpyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-phenylpyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID16741499
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Nametert-butyl 2-phenylpyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccccc2)cc2cccnc21
InChIInChI=1S/C18H18N2O2/c1-18(2,3)22-17(21)20-15(13-8-5-4-6-9-13)12-14-10-7-11-19-16(14)20/h4-12H,1-3H3
InChIKeyCLBDEEADXDQWGN-UHFFFAOYSA-N
XLogP4.49
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-phenylpyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 2-phenylpyrrolo[2,3-b]pyridine-1-carboxylate (CID 16741499) is tert-butyl 2-phenylpyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-phenylpyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 2-phenylpyrrolo[2,3-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2ccccc2)cc2cccnc21.
What is the InChIKey of tert-butyl 2-phenylpyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is CLBDEEADXDQWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-18(2,3)22-17(21)20-15(13-8-5-4-6-9-13)12-14-10-7-11-19-16(14)20/h4-12H,1-3H3.
What are the key properties of tert-butyl 2-phenylpyrrolo[2,3-b]pyridine-1-carboxylate?
tert-butyl 2-phenylpyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 294.35 g/mol, XLogP of 4.49, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-phenylpyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 16741499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).