4-hydroxy-4-[1-(4-methylphenyl)sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one

C21H17NO4S — CID 10474852

IUPAC4-hydroxy-4-[1-(4-methylphenyl)sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one
SMILESCc1ccc(S(=O)(=O)n2c(C3(O)C=CC(=O)C=C3)cc3ccccc32)cc1
InChIInChI=1S/C21H17NO4S/c1-15-6-8-18(9-7-15)27(25,26)22-19-5-3-2-4-16(19)14-20(22)21(24)12-10-17(23)11-13-21/h2-14,24H,1H3
InChIKeyNLFCLJPNQJYXHL-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.07
Rot. Bonds3

About 4-hydroxy-4-[1-(4-methylphenyl)sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one

4-hydroxy-4-[1-(4-methylphenyl)sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one (PubChem CID 10474852) has the molecular formula C21H17NO4S and a molecular weight of 379.44 g/mol. Its IUPAC name is 4-hydroxy-4-[1-(4-methylphenyl)sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-hydroxy-4-[1-(4-methylphenyl)sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one
PubChem CID10474852
Molecular FormulaC21H17NO4S
Molecular Weight379.44 g/mol
Exact Mass379.09
IUPAC Name4-hydroxy-4-[1-(4-methylphenyl)sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one
SMILESCc1ccc(S(=O)(=O)n2c(C3(O)C=CC(=O)C=C3)cc3ccccc32)cc1
InChIInChI=1S/C21H17NO4S/c1-15-6-8-18(9-7-15)27(25,26)22-19-5-3-2-4-16(19)14-20(22)21(24)12-10-17(23)11-13-21/h2-14,24H,1H3
InChIKeyNLFCLJPNQJYXHL-UHFFFAOYSA-N
XLogP3.07
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[1-(4-methylphenyl)sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one?
The IUPAC name of 4-hydroxy-4-[1-(4-methylphenyl)sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one (CID 10474852) is 4-hydroxy-4-[1-(4-methylphenyl)sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-hydroxy-4-[1-(4-methylphenyl)sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-hydroxy-4-[1-(4-methylphenyl)sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one is Cc1ccc(S(=O)(=O)n2c(C3(O)C=CC(=O)C=C3)cc3ccccc32)cc1.
What is the InChIKey of 4-hydroxy-4-[1-(4-methylphenyl)sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one?
The InChIKey is NLFCLJPNQJYXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4S/c1-15-6-8-18(9-7-15)27(25,26)22-19-5-3-2-4-16(19)14-20(22)21(24)12-10-17(23)11-13-21/h2-14,24H,1H3.
What are the key properties of 4-hydroxy-4-[1-(4-methylphenyl)sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one?
4-hydroxy-4-[1-(4-methylphenyl)sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one has a molecular weight of 379.44 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[1-(4-methylphenyl)sulfonylindol-2-yl]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 10474852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).