tert-butyl 1-methylsulfonylindole-3-carboxylate

C14H17NO4S — CID 154666827

IUPACtert-butyl 1-methylsulfonylindole-3-carboxylate
SMILESCC(C)(C)OC(=O)c1cn(S(C)(=O)=O)c2ccccc12
InChIInChI=1S/C14H17NO4S/c1-14(2,3)19-13(16)11-9-15(20(4,17)18)12-8-6-5-7-10(11)12/h5-9H,1-4H3
InChIKeyIZPQNLARAHAHDY-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.40
Rot. Bonds2

About tert-butyl 1-methylsulfonylindole-3-carboxylate

tert-butyl 1-methylsulfonylindole-3-carboxylate (PubChem CID 154666827) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is tert-butyl 1-methylsulfonylindole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-methylsulfonylindole-3-carboxylate
PubChem CID154666827
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Nametert-butyl 1-methylsulfonylindole-3-carboxylate
SMILESCC(C)(C)OC(=O)c1cn(S(C)(=O)=O)c2ccccc12
InChIInChI=1S/C14H17NO4S/c1-14(2,3)19-13(16)11-9-15(20(4,17)18)12-8-6-5-7-10(11)12/h5-9H,1-4H3
InChIKeyIZPQNLARAHAHDY-UHFFFAOYSA-N
XLogP2.40
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(methylidene-oxo-phenyl-λ6-sulfanyl)indole-3-carboxylate
CID 88908773
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1-propan-2-ylsulfonylindole-3-carboxylic acid
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tert-butyl N-[1-(benzenesulfonyl)indol-3-yl]sulfonylcarbamate
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tert-butyl 1-[2-hydroxy-3-(4-methylphenoxy)propyl]indole-3-carboxylate
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tert-butyl 3-(2-hydroxy-2-methyl-3-oxobutanoyl)indole-1-carboxylate
CID 135064765
tert-butyl 5-bromo-1-methylsulfonylpyrrole-3-carboxylate
CID 154666786
tert-butyl 3-hydroxy-4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-1-yl]naphthalene-2-carboxylate
CID 100966328
tert-butyl (E)-3-[1-(benzenesulfonyl)indol-3-yl]prop-2-enoate
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CID 71111006
CID 71111006
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CID 70348779

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-methylsulfonylindole-3-carboxylate?
The IUPAC name of tert-butyl 1-methylsulfonylindole-3-carboxylate (CID 154666827) is tert-butyl 1-methylsulfonylindole-3-carboxylate.
What is the SMILES notation for tert-butyl 1-methylsulfonylindole-3-carboxylate?
The canonical SMILES for tert-butyl 1-methylsulfonylindole-3-carboxylate is CC(C)(C)OC(=O)c1cn(S(C)(=O)=O)c2ccccc12.
What is the InChIKey of tert-butyl 1-methylsulfonylindole-3-carboxylate?
The InChIKey is IZPQNLARAHAHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-14(2,3)19-13(16)11-9-15(20(4,17)18)12-8-6-5-7-10(11)12/h5-9H,1-4H3.
What are the key properties of tert-butyl 1-methylsulfonylindole-3-carboxylate?
tert-butyl 1-methylsulfonylindole-3-carboxylate has a molecular weight of 295.36 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-methylsulfonylindole-3-carboxylate is sourced from PubChem (CID 154666827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).