1-(4-methylphenyl)sulfonyl-5,6,7,7a-tetrahydro-2H-indol-3-one

C15H17NO3S — CID 73001508

IUPAC1-(4-methylphenyl)sulfonyl-5,6,7,7a-tetrahydro-2H-indol-3-one
SMILESCc1ccc(S(=O)(=O)N2CC(=O)C3=CCCCC32)cc1
InChIInChI=1S/C15H17NO3S/c1-11-6-8-12(9-7-11)20(18,19)16-10-15(17)13-4-2-3-5-14(13)16/h4,6-9,14H,2-3,5,10H2,1H3
InChIKeyWPNLKMQPFYOWNU-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.05
Rot. Bonds2

About 1-(4-methylphenyl)sulfonyl-5,6,7,7a-tetrahydro-2H-indol-3-one

1-(4-methylphenyl)sulfonyl-5,6,7,7a-tetrahydro-2H-indol-3-one (PubChem CID 73001508) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-5,6,7,7a-tetrahydro-2H-indol-3-one.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-5,6,7,7a-tetrahydro-2H-indol-3-one
PubChem CID73001508
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name1-(4-methylphenyl)sulfonyl-5,6,7,7a-tetrahydro-2H-indol-3-one
SMILESCc1ccc(S(=O)(=O)N2CC(=O)C3=CCCCC32)cc1
InChIInChI=1S/C15H17NO3S/c1-11-6-8-12(9-7-11)20(18,19)16-10-15(17)13-4-2-3-5-14(13)16/h4,6-9,14H,2-3,5,10H2,1H3
InChIKeyWPNLKMQPFYOWNU-UHFFFAOYSA-N
XLogP2.05
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-5,6,7,7a-tetrahydro-2H-indol-3-one?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-5,6,7,7a-tetrahydro-2H-indol-3-one (CID 73001508) is 1-(4-methylphenyl)sulfonyl-5,6,7,7a-tetrahydro-2H-indol-3-one.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-5,6,7,7a-tetrahydro-2H-indol-3-one?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-5,6,7,7a-tetrahydro-2H-indol-3-one is Cc1ccc(S(=O)(=O)N2CC(=O)C3=CCCCC32)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-5,6,7,7a-tetrahydro-2H-indol-3-one?
The InChIKey is WPNLKMQPFYOWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-11-6-8-12(9-7-11)20(18,19)16-10-15(17)13-4-2-3-5-14(13)16/h4,6-9,14H,2-3,5,10H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-5,6,7,7a-tetrahydro-2H-indol-3-one?
1-(4-methylphenyl)sulfonyl-5,6,7,7a-tetrahydro-2H-indol-3-one has a molecular weight of 291.37 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-5,6,7,7a-tetrahydro-2H-indol-3-one is sourced from PubChem (CID 73001508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).