tert-butyl 4-(difluoromethoxy)indole-1-carboxylate

C14H15F2NO3 — CID 133063423

IUPACtert-butyl 4-(difluoromethoxy)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2c(OC(F)F)cccc21
InChIInChI=1S/C14H15F2NO3/c1-14(2,3)20-13(18)17-8-7-9-10(17)5-4-6-11(9)19-12(15)16/h4-8,12H,1-3H3
InChIKeyJNOZAGWSUGMAPT-UHFFFAOYSA-N
MW283.27 g/mol
LogP4.03
Rot. Bonds2

About tert-butyl 4-(difluoromethoxy)indole-1-carboxylate

tert-butyl 4-(difluoromethoxy)indole-1-carboxylate (PubChem CID 133063423) has the molecular formula C14H15F2NO3 and a molecular weight of 283.27 g/mol. Its IUPAC name is tert-butyl 4-(difluoromethoxy)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(difluoromethoxy)indole-1-carboxylate
PubChem CID133063423
Molecular FormulaC14H15F2NO3
Molecular Weight283.27 g/mol
Exact Mass283.10
IUPAC Nametert-butyl 4-(difluoromethoxy)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2c(OC(F)F)cccc21
InChIInChI=1S/C14H15F2NO3/c1-14(2,3)20-13(18)17-8-7-9-10(17)5-4-6-11(9)19-12(15)16/h4-8,12H,1-3H3
InChIKeyJNOZAGWSUGMAPT-UHFFFAOYSA-N
XLogP4.03
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-isocyanoindole-1-carboxylate
CID 58559213
tert-butyl 4-(2-pyrrolidin-1-ylethoxy)indole-1-carboxylate
CID 23544628
tert-butyl 4-(1-aminoethenyl)indole-1-carboxylate
CID 89045891
tert-butyl 4-propylindole-1-carboxylate
CID 70451339
tert-butyl 4-[(E)-2-bromoethenyl]indole-1-carboxylate
CID 170222267
tert-butyl 4-oxoquinoline-1-carboxylate
CID 71540334
tert-butyl 4-(2-cyanopropan-2-ylamino)indole-1-carboxylate
CID 163283186
tert-butyl 4-[(2S)-2-amino-3-methoxypropyl]indole-1-carboxylate
CID 170598333
tert-butyl furo[3,4-b]pyrrole-1-carboxylate
CID 168870620
tert-butyl 4-(2,5-dichloropyrimidin-4-yl)indole-1-carboxylate
CID 171839816
tert-butyl 5-(difluoromethyl)indole-1-carboxylate
CID 112757173
diethyl 2-(1-butoxycarbonylindol-4-yl)oxypropanedioate
CID 70821042

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(difluoromethoxy)indole-1-carboxylate?
The IUPAC name of tert-butyl 4-(difluoromethoxy)indole-1-carboxylate (CID 133063423) is tert-butyl 4-(difluoromethoxy)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(difluoromethoxy)indole-1-carboxylate?
The canonical SMILES for tert-butyl 4-(difluoromethoxy)indole-1-carboxylate is CC(C)(C)OC(=O)n1ccc2c(OC(F)F)cccc21.
What is the InChIKey of tert-butyl 4-(difluoromethoxy)indole-1-carboxylate?
The InChIKey is JNOZAGWSUGMAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO3/c1-14(2,3)20-13(18)17-8-7-9-10(17)5-4-6-11(9)19-12(15)16/h4-8,12H,1-3H3.
What are the key properties of tert-butyl 4-(difluoromethoxy)indole-1-carboxylate?
tert-butyl 4-(difluoromethoxy)indole-1-carboxylate has a molecular weight of 283.27 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(difluoromethoxy)indole-1-carboxylate is sourced from PubChem (CID 133063423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).