tert-butyl 6-chloro-2-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate

C19H16ClF3N2O3 — CID 142408814

IUPACtert-butyl 6-chloro-2-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cccc(OC(F)(F)F)c2)cc2ccc(Cl)nc21
InChIInChI=1S/C19H16ClF3N2O3/c1-18(2,3)28-17(26)25-14(10-12-7-8-15(20)24-16(12)25)11-5-4-6-13(9-11)27-19(21,22)23/h4-10H,1-3H3
InChIKeyMXEGJSZPYUORMM-UHFFFAOYSA-N
MW412.80 g/mol
LogP6.04
Rot. Bonds2

About tert-butyl 6-chloro-2-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 6-chloro-2-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 142408814) has the molecular formula C19H16ClF3N2O3 and a molecular weight of 412.80 g/mol. Its IUPAC name is tert-butyl 6-chloro-2-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-chloro-2-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID142408814
Molecular FormulaC19H16ClF3N2O3
Molecular Weight412.80 g/mol
Exact Mass412.08
IUPAC Nametert-butyl 6-chloro-2-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cccc(OC(F)(F)F)c2)cc2ccc(Cl)nc21
InChIInChI=1S/C19H16ClF3N2O3/c1-18(2,3)28-17(26)25-14(10-12-7-8-15(20)24-16(12)25)11-5-4-6-13(9-11)27-19(21,22)23/h4-10H,1-3H3
InChIKeyMXEGJSZPYUORMM-UHFFFAOYSA-N
XLogP6.04
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.80
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-2-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-chloro-2-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate (CID 142408814) is tert-butyl 6-chloro-2-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-chloro-2-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-chloro-2-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2cccc(OC(F)(F)F)c2)cc2ccc(Cl)nc21.
What is the InChIKey of tert-butyl 6-chloro-2-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is MXEGJSZPYUORMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N2O3/c1-18(2,3)28-17(26)25-14(10-12-7-8-15(20)24-16(12)25)11-5-4-6-13(9-11)27-19(21,22)23/h4-10H,1-3H3.
What are the key properties of tert-butyl 6-chloro-2-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
tert-butyl 6-chloro-2-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 412.80 g/mol, XLogP of 6.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-chloro-2-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 142408814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).