3-(4-methylphenyl)sulfonyl-7,9-dihydro-6H-benzo[e]indol-8-one

C19H17NO3S — CID 10404932

IUPAC3-(4-methylphenyl)sulfonyl-7,9-dihydro-6H-benzo[e]indol-8-one
SMILESCc1ccc(S(=O)(=O)n2ccc3c4c(ccc32)CCC(=O)C4)cc1
InChIInChI=1S/C19H17NO3S/c1-13-2-7-16(8-3-13)24(22,23)20-11-10-17-18-12-15(21)6-4-14(18)5-9-19(17)20/h2-3,5,7-11H,4,6,12H2,1H3
InChIKeyFRYGQOVSPWTENF-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.24
Rot. Bonds2

About 3-(4-methylphenyl)sulfonyl-7,9-dihydro-6H-benzo[e]indol-8-one

3-(4-methylphenyl)sulfonyl-7,9-dihydro-6H-benzo[e]indol-8-one (PubChem CID 10404932) has the molecular formula C19H17NO3S and a molecular weight of 339.42 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonyl-7,9-dihydro-6H-benzo[e]indol-8-one.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonyl-7,9-dihydro-6H-benzo[e]indol-8-one
PubChem CID10404932
Molecular FormulaC19H17NO3S
Molecular Weight339.42 g/mol
Exact Mass339.09
IUPAC Name3-(4-methylphenyl)sulfonyl-7,9-dihydro-6H-benzo[e]indol-8-one
SMILESCc1ccc(S(=O)(=O)n2ccc3c4c(ccc32)CCC(=O)C4)cc1
InChIInChI=1S/C19H17NO3S/c1-13-2-7-16(8-3-13)24(22,23)20-11-10-17-18-12-15(21)6-4-14(18)5-9-19(17)20/h2-3,5,7-11H,4,6,12H2,1H3
InChIKeyFRYGQOVSPWTENF-UHFFFAOYSA-N
XLogP3.24
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfonyl-7,9-dihydro-6H-benzo[e]indol-8-one?
The IUPAC name of 3-(4-methylphenyl)sulfonyl-7,9-dihydro-6H-benzo[e]indol-8-one (CID 10404932) is 3-(4-methylphenyl)sulfonyl-7,9-dihydro-6H-benzo[e]indol-8-one.
What is the SMILES notation for 3-(4-methylphenyl)sulfonyl-7,9-dihydro-6H-benzo[e]indol-8-one?
The canonical SMILES for 3-(4-methylphenyl)sulfonyl-7,9-dihydro-6H-benzo[e]indol-8-one is Cc1ccc(S(=O)(=O)n2ccc3c4c(ccc32)CCC(=O)C4)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfonyl-7,9-dihydro-6H-benzo[e]indol-8-one?
The InChIKey is FRYGQOVSPWTENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3S/c1-13-2-7-16(8-3-13)24(22,23)20-11-10-17-18-12-15(21)6-4-14(18)5-9-19(17)20/h2-3,5,7-11H,4,6,12H2,1H3.
What are the key properties of 3-(4-methylphenyl)sulfonyl-7,9-dihydro-6H-benzo[e]indol-8-one?
3-(4-methylphenyl)sulfonyl-7,9-dihydro-6H-benzo[e]indol-8-one has a molecular weight of 339.42 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonyl-7,9-dihydro-6H-benzo[e]indol-8-one is sourced from PubChem (CID 10404932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).