tert-butyl 5-bromo-2,4-difluoro-6-(1-methylindol-5-yl)pyridine-3-carboxylate

C19H17BrF2N2O2 — CID 71285290

IUPACtert-butyl 5-bromo-2,4-difluoro-6-(1-methylindol-5-yl)pyridine-3-carboxylate
SMILESCn1ccc2cc(-c3nc(F)c(C(=O)OC(C)(C)C)c(F)c3Br)ccc21
InChIInChI=1S/C19H17BrF2N2O2/c1-19(2,3)26-18(25)13-15(21)14(20)16(23-17(13)22)11-5-6-12-10(9-11)7-8-24(12)4/h5-9H,1-4H3
InChIKeyOIYFVMDCOJFCAM-UHFFFAOYSA-N
MW423.26 g/mol
LogP5.24
Rot. Bonds2

About tert-butyl 5-bromo-2,4-difluoro-6-(1-methylindol-5-yl)pyridine-3-carboxylate

tert-butyl 5-bromo-2,4-difluoro-6-(1-methylindol-5-yl)pyridine-3-carboxylate (PubChem CID 71285290) has the molecular formula C19H17BrF2N2O2 and a molecular weight of 423.26 g/mol. Its IUPAC name is tert-butyl 5-bromo-2,4-difluoro-6-(1-methylindol-5-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-2,4-difluoro-6-(1-methylindol-5-yl)pyridine-3-carboxylate
PubChem CID71285290
Molecular FormulaC19H17BrF2N2O2
Molecular Weight423.26 g/mol
Exact Mass422.04
IUPAC Nametert-butyl 5-bromo-2,4-difluoro-6-(1-methylindol-5-yl)pyridine-3-carboxylate
SMILESCn1ccc2cc(-c3nc(F)c(C(=O)OC(C)(C)C)c(F)c3Br)ccc21
InChIInChI=1S/C19H17BrF2N2O2/c1-19(2,3)26-18(25)13-15(21)14(20)16(23-17(13)22)11-5-6-12-10(9-11)7-8-24(12)4/h5-9H,1-4H3
InChIKeyOIYFVMDCOJFCAM-UHFFFAOYSA-N
XLogP5.24
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.26
LogP ≤ 55.24
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-bromo-2,4-difluoro-6-(1-methylindol-5-yl)pyridine-3-carboxylate?
The IUPAC name of tert-butyl 5-bromo-2,4-difluoro-6-(1-methylindol-5-yl)pyridine-3-carboxylate (CID 71285290) is tert-butyl 5-bromo-2,4-difluoro-6-(1-methylindol-5-yl)pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-2,4-difluoro-6-(1-methylindol-5-yl)pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-2,4-difluoro-6-(1-methylindol-5-yl)pyridine-3-carboxylate is Cn1ccc2cc(-c3nc(F)c(C(=O)OC(C)(C)C)c(F)c3Br)ccc21.
What is the InChIKey of tert-butyl 5-bromo-2,4-difluoro-6-(1-methylindol-5-yl)pyridine-3-carboxylate?
The InChIKey is OIYFVMDCOJFCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrF2N2O2/c1-19(2,3)26-18(25)13-15(21)14(20)16(23-17(13)22)11-5-6-12-10(9-11)7-8-24(12)4/h5-9H,1-4H3.
What are the key properties of tert-butyl 5-bromo-2,4-difluoro-6-(1-methylindol-5-yl)pyridine-3-carboxylate?
tert-butyl 5-bromo-2,4-difluoro-6-(1-methylindol-5-yl)pyridine-3-carboxylate has a molecular weight of 423.26 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-2,4-difluoro-6-(1-methylindol-5-yl)pyridine-3-carboxylate is sourced from PubChem (CID 71285290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).