2-[1-(4-methylphenyl)sulfonylindol-5-yl]cyclohexan-1-one

C21H21NO3S — CID 162420523

IUPAC2-[1-(4-methylphenyl)sulfonylindol-5-yl]cyclohexan-1-one
SMILESCc1ccc(S(=O)(=O)n2ccc3cc(C4CCCCC4=O)ccc32)cc1
InChIInChI=1S/C21H21NO3S/c1-15-6-9-18(10-7-15)26(24,25)22-13-12-17-14-16(8-11-20(17)22)19-4-2-3-5-21(19)23/h6-14,19H,2-5H2,1H3
InChIKeyDGEOYZUSEVXGRY-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.41
Rot. Bonds3

About 2-[1-(4-methylphenyl)sulfonylindol-5-yl]cyclohexan-1-one

2-[1-(4-methylphenyl)sulfonylindol-5-yl]cyclohexan-1-one (PubChem CID 162420523) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is 2-[1-(4-methylphenyl)sulfonylindol-5-yl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[1-(4-methylphenyl)sulfonylindol-5-yl]cyclohexan-1-one
PubChem CID162420523
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Name2-[1-(4-methylphenyl)sulfonylindol-5-yl]cyclohexan-1-one
SMILESCc1ccc(S(=O)(=O)n2ccc3cc(C4CCCCC4=O)ccc32)cc1
InChIInChI=1S/C21H21NO3S/c1-15-6-9-18(10-7-15)26(24,25)22-13-12-17-14-16(8-11-20(17)22)19-4-2-3-5-21(19)23/h6-14,19H,2-5H2,1H3
InChIKeyDGEOYZUSEVXGRY-UHFFFAOYSA-N
XLogP4.41
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylphenyl)sulfonylindol-5-yl]cyclohexan-1-one?
The IUPAC name of 2-[1-(4-methylphenyl)sulfonylindol-5-yl]cyclohexan-1-one (CID 162420523) is 2-[1-(4-methylphenyl)sulfonylindol-5-yl]cyclohexan-1-one.
What is the SMILES notation for 2-[1-(4-methylphenyl)sulfonylindol-5-yl]cyclohexan-1-one?
The canonical SMILES for 2-[1-(4-methylphenyl)sulfonylindol-5-yl]cyclohexan-1-one is Cc1ccc(S(=O)(=O)n2ccc3cc(C4CCCCC4=O)ccc32)cc1.
What is the InChIKey of 2-[1-(4-methylphenyl)sulfonylindol-5-yl]cyclohexan-1-one?
The InChIKey is DGEOYZUSEVXGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S/c1-15-6-9-18(10-7-15)26(24,25)22-13-12-17-14-16(8-11-20(17)22)19-4-2-3-5-21(19)23/h6-14,19H,2-5H2,1H3.
What are the key properties of 2-[1-(4-methylphenyl)sulfonylindol-5-yl]cyclohexan-1-one?
2-[1-(4-methylphenyl)sulfonylindol-5-yl]cyclohexan-1-one has a molecular weight of 367.47 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylphenyl)sulfonylindol-5-yl]cyclohexan-1-one is sourced from PubChem (CID 162420523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).