[1-(4-methylphenyl)sulfonyl-6-phenylindol-4-yl]-phenylmethanone

C28H21NO3S — CID 11626591

IUPAC[1-(4-methylphenyl)sulfonyl-6-phenylindol-4-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)n2ccc3c(C(=O)c4ccccc4)cc(-c4ccccc4)cc32)cc1
InChIInChI=1S/C28H21NO3S/c1-20-12-14-24(15-13-20)33(31,32)29-17-16-25-26(28(30)22-10-6-3-7-11-22)18-23(19-27(25)29)21-8-4-2-5-9-21/h2-19H,1H3
InChIKeyCIPJDDZZZVNWJU-UHFFFAOYSA-N
MW451.55 g/mol
LogP6.08
Rot. Bonds5

About [1-(4-methylphenyl)sulfonyl-6-phenylindol-4-yl]-phenylmethanone

[1-(4-methylphenyl)sulfonyl-6-phenylindol-4-yl]-phenylmethanone (PubChem CID 11626591) has the molecular formula C28H21NO3S and a molecular weight of 451.55 g/mol. Its IUPAC name is [1-(4-methylphenyl)sulfonyl-6-phenylindol-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-(4-methylphenyl)sulfonyl-6-phenylindol-4-yl]-phenylmethanone
PubChem CID11626591
Molecular FormulaC28H21NO3S
Molecular Weight451.55 g/mol
Exact Mass451.12
IUPAC Name[1-(4-methylphenyl)sulfonyl-6-phenylindol-4-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)n2ccc3c(C(=O)c4ccccc4)cc(-c4ccccc4)cc32)cc1
InChIInChI=1S/C28H21NO3S/c1-20-12-14-24(15-13-20)33(31,32)29-17-16-25-26(28(30)22-10-6-3-7-11-22)18-23(19-27(25)29)21-8-4-2-5-9-21/h2-19H,1H3
InChIKeyCIPJDDZZZVNWJU-UHFFFAOYSA-N
XLogP6.08
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.55
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)sulfonyl-6-phenylindol-4-yl]-phenylmethanone?
The IUPAC name of [1-(4-methylphenyl)sulfonyl-6-phenylindol-4-yl]-phenylmethanone (CID 11626591) is [1-(4-methylphenyl)sulfonyl-6-phenylindol-4-yl]-phenylmethanone.
What is the SMILES notation for [1-(4-methylphenyl)sulfonyl-6-phenylindol-4-yl]-phenylmethanone?
The canonical SMILES for [1-(4-methylphenyl)sulfonyl-6-phenylindol-4-yl]-phenylmethanone is Cc1ccc(S(=O)(=O)n2ccc3c(C(=O)c4ccccc4)cc(-c4ccccc4)cc32)cc1.
What is the InChIKey of [1-(4-methylphenyl)sulfonyl-6-phenylindol-4-yl]-phenylmethanone?
The InChIKey is CIPJDDZZZVNWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO3S/c1-20-12-14-24(15-13-20)33(31,32)29-17-16-25-26(28(30)22-10-6-3-7-11-22)18-23(19-27(25)29)21-8-4-2-5-9-21/h2-19H,1H3.
What are the key properties of [1-(4-methylphenyl)sulfonyl-6-phenylindol-4-yl]-phenylmethanone?
[1-(4-methylphenyl)sulfonyl-6-phenylindol-4-yl]-phenylmethanone has a molecular weight of 451.55 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)sulfonyl-6-phenylindol-4-yl]-phenylmethanone is sourced from PubChem (CID 11626591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).