tert-butyl 5-(2-chloro-4-fluoro-3-pyridinyl)isoindole-2-carboxylate

C18H16ClFN2O2 — CID 146279490

IUPACtert-butyl 5-(2-chloro-4-fluoro-3-pyridinyl)isoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)n1cc2ccc(-c3c(F)ccnc3Cl)cc2c1
InChIInChI=1S/C18H16ClFN2O2/c1-18(2,3)24-17(23)22-9-12-5-4-11(8-13(12)10-22)15-14(20)6-7-21-16(15)19/h4-10H,1-3H3
InChIKeyMHBABVOWLDISLH-UHFFFAOYSA-N
MW346.79 g/mol
LogP5.28
Rot. Bonds1

About tert-butyl 5-(2-chloro-4-fluoro-3-pyridinyl)isoindole-2-carboxylate

tert-butyl 5-(2-chloro-4-fluoro-3-pyridinyl)isoindole-2-carboxylate (PubChem CID 146279490) has the molecular formula C18H16ClFN2O2 and a molecular weight of 346.79 g/mol. Its IUPAC name is tert-butyl 5-(2-chloro-4-fluoro-3-pyridinyl)isoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(2-chloro-4-fluoro-3-pyridinyl)isoindole-2-carboxylate
PubChem CID146279490
Molecular FormulaC18H16ClFN2O2
Molecular Weight346.79 g/mol
Exact Mass346.09
IUPAC Nametert-butyl 5-(2-chloro-4-fluoro-3-pyridinyl)isoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)n1cc2ccc(-c3c(F)ccnc3Cl)cc2c1
InChIInChI=1S/C18H16ClFN2O2/c1-18(2,3)24-17(23)22-9-12-5-4-11(8-13(12)10-22)15-14(20)6-7-21-16(15)19/h4-10H,1-3H3
InChIKeyMHBABVOWLDISLH-UHFFFAOYSA-N
XLogP5.28
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.79
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-(2-chloro-4-fluoro-3-pyridinyl)isoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-(2-chloro-4-fluoro-3-pyridinyl)isoindole-2-carboxylate (CID 146279490) is tert-butyl 5-(2-chloro-4-fluoro-3-pyridinyl)isoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(2-chloro-4-fluoro-3-pyridinyl)isoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-(2-chloro-4-fluoro-3-pyridinyl)isoindole-2-carboxylate is CC(C)(C)OC(=O)n1cc2ccc(-c3c(F)ccnc3Cl)cc2c1.
What is the InChIKey of tert-butyl 5-(2-chloro-4-fluoro-3-pyridinyl)isoindole-2-carboxylate?
The InChIKey is MHBABVOWLDISLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN2O2/c1-18(2,3)24-17(23)22-9-12-5-4-11(8-13(12)10-22)15-14(20)6-7-21-16(15)19/h4-10H,1-3H3.
What are the key properties of tert-butyl 5-(2-chloro-4-fluoro-3-pyridinyl)isoindole-2-carboxylate?
tert-butyl 5-(2-chloro-4-fluoro-3-pyridinyl)isoindole-2-carboxylate has a molecular weight of 346.79 g/mol, XLogP of 5.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(2-chloro-4-fluoro-3-pyridinyl)isoindole-2-carboxylate is sourced from PubChem (CID 146279490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).