methyl 1-(4-tert-butylphenyl)sulfonyl-5-fluoro-2,3-dihydroindole-2-carboxylate

C20H22FNO4S — CID 141273054

IUPACmethyl 1-(4-tert-butylphenyl)sulfonyl-5-fluoro-2,3-dihydroindole-2-carboxylate
SMILESCOC(=O)C1Cc2cc(F)ccc2N1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H22FNO4S/c1-20(2,3)14-5-8-16(9-6-14)27(24,25)22-17-10-7-15(21)11-13(17)12-18(22)19(23)26-4/h5-11,18H,12H2,1-4H3
InChIKeyKKUWCJMHWQZYCS-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.42
Rot. Bonds3

About methyl 1-(4-tert-butylphenyl)sulfonyl-5-fluoro-2,3-dihydroindole-2-carboxylate

methyl 1-(4-tert-butylphenyl)sulfonyl-5-fluoro-2,3-dihydroindole-2-carboxylate (PubChem CID 141273054) has the molecular formula C20H22FNO4S and a molecular weight of 391.46 g/mol. Its IUPAC name is methyl 1-(4-tert-butylphenyl)sulfonyl-5-fluoro-2,3-dihydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-tert-butylphenyl)sulfonyl-5-fluoro-2,3-dihydroindole-2-carboxylate
PubChem CID141273054
Molecular FormulaC20H22FNO4S
Molecular Weight391.46 g/mol
Exact Mass391.13
IUPAC Namemethyl 1-(4-tert-butylphenyl)sulfonyl-5-fluoro-2,3-dihydroindole-2-carboxylate
SMILESCOC(=O)C1Cc2cc(F)ccc2N1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H22FNO4S/c1-20(2,3)14-5-8-16(9-6-14)27(24,25)22-17-10-7-15(21)11-13(17)12-18(22)19(23)26-4/h5-11,18H,12H2,1-4H3
InChIKeyKKUWCJMHWQZYCS-UHFFFAOYSA-N
XLogP3.42
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-tert-butylphenyl)sulfonyl-5-fluoro-2,3-dihydroindole-2-carboxylate?
The IUPAC name of methyl 1-(4-tert-butylphenyl)sulfonyl-5-fluoro-2,3-dihydroindole-2-carboxylate (CID 141273054) is methyl 1-(4-tert-butylphenyl)sulfonyl-5-fluoro-2,3-dihydroindole-2-carboxylate.
What is the SMILES notation for methyl 1-(4-tert-butylphenyl)sulfonyl-5-fluoro-2,3-dihydroindole-2-carboxylate?
The canonical SMILES for methyl 1-(4-tert-butylphenyl)sulfonyl-5-fluoro-2,3-dihydroindole-2-carboxylate is COC(=O)C1Cc2cc(F)ccc2N1S(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of methyl 1-(4-tert-butylphenyl)sulfonyl-5-fluoro-2,3-dihydroindole-2-carboxylate?
The InChIKey is KKUWCJMHWQZYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO4S/c1-20(2,3)14-5-8-16(9-6-14)27(24,25)22-17-10-7-15(21)11-13(17)12-18(22)19(23)26-4/h5-11,18H,12H2,1-4H3.
What are the key properties of methyl 1-(4-tert-butylphenyl)sulfonyl-5-fluoro-2,3-dihydroindole-2-carboxylate?
methyl 1-(4-tert-butylphenyl)sulfonyl-5-fluoro-2,3-dihydroindole-2-carboxylate has a molecular weight of 391.46 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-tert-butylphenyl)sulfonyl-5-fluoro-2,3-dihydroindole-2-carboxylate is sourced from PubChem (CID 141273054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).