tert-butyl 2-(2,4-difluorophenyl)indole-2-carboxylate

C19H17F2NO2 — CID 152566495

IUPACtert-butyl 2-(2,4-difluorophenyl)indole-2-carboxylate
SMILESCC(C)(C)OC(=O)C1(c2ccc(F)cc2F)C=c2ccccc2=N1
InChIInChI=1S/C19H17F2NO2/c1-18(2,3)24-17(23)19(14-9-8-13(20)10-15(14)21)11-12-6-4-5-7-16(12)22-19/h4-11H,1-3H3
InChIKeyYQOZPUAAVZJHFQ-UHFFFAOYSA-N
MW329.35 g/mol
LogP2.62
Rot. Bonds2

About tert-butyl 2-(2,4-difluorophenyl)indole-2-carboxylate

tert-butyl 2-(2,4-difluorophenyl)indole-2-carboxylate (PubChem CID 152566495) has the molecular formula C19H17F2NO2 and a molecular weight of 329.35 g/mol. Its IUPAC name is tert-butyl 2-(2,4-difluorophenyl)indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2,4-difluorophenyl)indole-2-carboxylate
PubChem CID152566495
Molecular FormulaC19H17F2NO2
Molecular Weight329.35 g/mol
Exact Mass329.12
IUPAC Nametert-butyl 2-(2,4-difluorophenyl)indole-2-carboxylate
SMILESCC(C)(C)OC(=O)C1(c2ccc(F)cc2F)C=c2ccccc2=N1
InChIInChI=1S/C19H17F2NO2/c1-18(2,3)24-17(23)19(14-9-8-13(20)10-15(14)21)11-12-6-4-5-7-16(12)22-19/h4-11H,1-3H3
InChIKeyYQOZPUAAVZJHFQ-UHFFFAOYSA-N
XLogP2.62
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,4-difluorophenyl)indole-2-carboxylate?
The IUPAC name of tert-butyl 2-(2,4-difluorophenyl)indole-2-carboxylate (CID 152566495) is tert-butyl 2-(2,4-difluorophenyl)indole-2-carboxylate.
What is the SMILES notation for tert-butyl 2-(2,4-difluorophenyl)indole-2-carboxylate?
The canonical SMILES for tert-butyl 2-(2,4-difluorophenyl)indole-2-carboxylate is CC(C)(C)OC(=O)C1(c2ccc(F)cc2F)C=c2ccccc2=N1.
What is the InChIKey of tert-butyl 2-(2,4-difluorophenyl)indole-2-carboxylate?
The InChIKey is YQOZPUAAVZJHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2NO2/c1-18(2,3)24-17(23)19(14-9-8-13(20)10-15(14)21)11-12-6-4-5-7-16(12)22-19/h4-11H,1-3H3.
What are the key properties of tert-butyl 2-(2,4-difluorophenyl)indole-2-carboxylate?
tert-butyl 2-(2,4-difluorophenyl)indole-2-carboxylate has a molecular weight of 329.35 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,4-difluorophenyl)indole-2-carboxylate is sourced from PubChem (CID 152566495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).