1-[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-2-yl]hexan-2-one

C21H25NO3S — CID 73057954

IUPAC1-[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-2-yl]hexan-2-one
SMILESCCCCC(=O)CC1Cc2ccccc2N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H25NO3S/c1-3-4-8-19(23)15-18-14-17-7-5-6-9-21(17)22(18)26(24,25)20-12-10-16(2)11-13-20/h5-7,9-13,18H,3-4,8,14-15H2,1-2H3
InChIKeyQWBZXLYSFMCHOE-UHFFFAOYSA-N
MW371.50 g/mol
LogP4.26
Rot. Bonds7

About 1-[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-2-yl]hexan-2-one

1-[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-2-yl]hexan-2-one (PubChem CID 73057954) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is 1-[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-2-yl]hexan-2-one.

Molecular Properties

Compound Name1-[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-2-yl]hexan-2-one
PubChem CID73057954
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name1-[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-2-yl]hexan-2-one
SMILESCCCCC(=O)CC1Cc2ccccc2N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H25NO3S/c1-3-4-8-19(23)15-18-14-17-7-5-6-9-21(17)22(18)26(24,25)20-12-10-16(2)11-13-20/h5-7,9-13,18H,3-4,8,14-15H2,1-2H3
InChIKeyQWBZXLYSFMCHOE-UHFFFAOYSA-N
XLogP4.26
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-2-yl]hexan-2-one?
The IUPAC name of 1-[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-2-yl]hexan-2-one (CID 73057954) is 1-[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-2-yl]hexan-2-one.
What is the SMILES notation for 1-[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-2-yl]hexan-2-one?
The canonical SMILES for 1-[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-2-yl]hexan-2-one is CCCCC(=O)CC1Cc2ccccc2N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-2-yl]hexan-2-one?
The InChIKey is QWBZXLYSFMCHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-3-4-8-19(23)15-18-14-17-7-5-6-9-21(17)22(18)26(24,25)20-12-10-16(2)11-13-20/h5-7,9-13,18H,3-4,8,14-15H2,1-2H3.
What are the key properties of 1-[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-2-yl]hexan-2-one?
1-[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-2-yl]hexan-2-one has a molecular weight of 371.50 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-2-yl]hexan-2-one is sourced from PubChem (CID 73057954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).