tert-butyl 5-fluoro-2-(methylsulfonyloxymethyl)indole-1-carboxylate

C15H18FNO5S — CID 146349300

IUPACtert-butyl 5-fluoro-2-(methylsulfonyloxymethyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(COS(C)(=O)=O)cc2cc(F)ccc21
InChIInChI=1S/C15H18FNO5S/c1-15(2,3)22-14(18)17-12(9-21-23(4,19)20)8-10-7-11(16)5-6-13(10)17/h5-8H,9H2,1-4H3
InChIKeyDVNKHUCITOGOEO-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.04
Rot. Bonds3

About tert-butyl 5-fluoro-2-(methylsulfonyloxymethyl)indole-1-carboxylate

tert-butyl 5-fluoro-2-(methylsulfonyloxymethyl)indole-1-carboxylate (PubChem CID 146349300) has the molecular formula C15H18FNO5S and a molecular weight of 343.38 g/mol. Its IUPAC name is tert-butyl 5-fluoro-2-(methylsulfonyloxymethyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-fluoro-2-(methylsulfonyloxymethyl)indole-1-carboxylate
PubChem CID146349300
Molecular FormulaC15H18FNO5S
Molecular Weight343.38 g/mol
Exact Mass343.09
IUPAC Nametert-butyl 5-fluoro-2-(methylsulfonyloxymethyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(COS(C)(=O)=O)cc2cc(F)ccc21
InChIInChI=1S/C15H18FNO5S/c1-15(2,3)22-14(18)17-12(9-21-23(4,19)20)8-10-7-11(16)5-6-13(10)17/h5-8H,9H2,1-4H3
InChIKeyDVNKHUCITOGOEO-UHFFFAOYSA-N
XLogP3.04
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-chloro-5-fluoroindole-1-carboxylate
CID 125116334
tert-butyl 2-[[4-[acetyl(methyl)amino]phenoxy]methyl]-6-fluoroindole-1-carboxylate
CID 11517180
ditert-butyl 2,10-difluoro-6-methylindolo[2,3-b]carbazole-5,7-dicarboxylate
CID 67212019
tert-butyl 5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate
CID 170561081
tert-butyl 2-[(4-bromophenyl)methyl]-5-methylindole-1-carboxylate
CID 19762643
tert-butyl 2-prop-2-enylindole-1-carboxylate
CID 71425523
tert-butyl 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-methylsulfonyloxyethyl]indole-1-carboxylate
CID 175046296
tert-butyl 5-methoxy-2-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]indole-1-carboxylate
CID 24807321
acetic acid;tert-butyl 5-hydroxy-2-methylindole-1-carboxylate
CID 18914660
tert-butyl 2-(3-fluorophenyl)indole-1-carboxylate
CID 154706702
tert-butyl 2-chloro-6-fluorobenzimidazole-1-carboxylate;2-chloro-6-fluoro-1H-benzimidazole
CID 158322192
2-[3-chloro-4-[4-[[6-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]methoxy]phenyl]phenyl]acetic acid
CID 11999572

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-fluoro-2-(methylsulfonyloxymethyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 5-fluoro-2-(methylsulfonyloxymethyl)indole-1-carboxylate (CID 146349300) is tert-butyl 5-fluoro-2-(methylsulfonyloxymethyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-fluoro-2-(methylsulfonyloxymethyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-fluoro-2-(methylsulfonyloxymethyl)indole-1-carboxylate is CC(C)(C)OC(=O)n1c(COS(C)(=O)=O)cc2cc(F)ccc21.
What is the InChIKey of tert-butyl 5-fluoro-2-(methylsulfonyloxymethyl)indole-1-carboxylate?
The InChIKey is DVNKHUCITOGOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO5S/c1-15(2,3)22-14(18)17-12(9-21-23(4,19)20)8-10-7-11(16)5-6-13(10)17/h5-8H,9H2,1-4H3.
What are the key properties of tert-butyl 5-fluoro-2-(methylsulfonyloxymethyl)indole-1-carboxylate?
tert-butyl 5-fluoro-2-(methylsulfonyloxymethyl)indole-1-carboxylate has a molecular weight of 343.38 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-fluoro-2-(methylsulfonyloxymethyl)indole-1-carboxylate is sourced from PubChem (CID 146349300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).