3-[3-benzyl-1-(4-methylphenyl)sulfonyl-5-phenylsulfanylindol-4-yl]pentane-2,4-dione

C33H29NO4S2 — CID 101393519

IUPAC3-[3-benzyl-1-(4-methylphenyl)sulfonyl-5-phenylsulfanylindol-4-yl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)c1c(Sc2ccccc2)ccc2c1c(Cc1ccccc1)cn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H29NO4S2/c1-22-14-16-28(17-15-22)40(37,38)34-21-26(20-25-10-6-4-7-11-25)32-29(34)18-19-30(39-27-12-8-5-9-13-27)33(32)31(23(2)35)24(3)36/h4-19,21,31H,20H2,1-3H3
InChIKeyLHAOFAWHYOWEHI-UHFFFAOYSA-N
MW567.73 g/mol
LogP7.19
Rot. Bonds9

About 3-[3-benzyl-1-(4-methylphenyl)sulfonyl-5-phenylsulfanylindol-4-yl]pentane-2,4-dione

3-[3-benzyl-1-(4-methylphenyl)sulfonyl-5-phenylsulfanylindol-4-yl]pentane-2,4-dione (PubChem CID 101393519) has the molecular formula C33H29NO4S2 and a molecular weight of 567.73 g/mol. Its IUPAC name is 3-[3-benzyl-1-(4-methylphenyl)sulfonyl-5-phenylsulfanylindol-4-yl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[3-benzyl-1-(4-methylphenyl)sulfonyl-5-phenylsulfanylindol-4-yl]pentane-2,4-dione
PubChem CID101393519
Molecular FormulaC33H29NO4S2
Molecular Weight567.73 g/mol
Exact Mass567.15
IUPAC Name3-[3-benzyl-1-(4-methylphenyl)sulfonyl-5-phenylsulfanylindol-4-yl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)c1c(Sc2ccccc2)ccc2c1c(Cc1ccccc1)cn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H29NO4S2/c1-22-14-16-28(17-15-22)40(37,38)34-21-26(20-25-10-6-4-7-11-25)32-29(34)18-19-30(39-27-12-8-5-9-13-27)33(32)31(23(2)35)24(3)36/h4-19,21,31H,20H2,1-3H3
InChIKeyLHAOFAWHYOWEHI-UHFFFAOYSA-N
XLogP7.19
TPSA73.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.73
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-benzyl-1-(4-methylphenyl)sulfonyl-5-phenylsulfanylindol-4-yl]pentane-2,4-dione?
The IUPAC name of 3-[3-benzyl-1-(4-methylphenyl)sulfonyl-5-phenylsulfanylindol-4-yl]pentane-2,4-dione (CID 101393519) is 3-[3-benzyl-1-(4-methylphenyl)sulfonyl-5-phenylsulfanylindol-4-yl]pentane-2,4-dione.
What is the SMILES notation for 3-[3-benzyl-1-(4-methylphenyl)sulfonyl-5-phenylsulfanylindol-4-yl]pentane-2,4-dione?
The canonical SMILES for 3-[3-benzyl-1-(4-methylphenyl)sulfonyl-5-phenylsulfanylindol-4-yl]pentane-2,4-dione is CC(=O)C(C(C)=O)c1c(Sc2ccccc2)ccc2c1c(Cc1ccccc1)cn2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-[3-benzyl-1-(4-methylphenyl)sulfonyl-5-phenylsulfanylindol-4-yl]pentane-2,4-dione?
The InChIKey is LHAOFAWHYOWEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29NO4S2/c1-22-14-16-28(17-15-22)40(37,38)34-21-26(20-25-10-6-4-7-11-25)32-29(34)18-19-30(39-27-12-8-5-9-13-27)33(32)31(23(2)35)24(3)36/h4-19,21,31H,20H2,1-3H3.
What are the key properties of 3-[3-benzyl-1-(4-methylphenyl)sulfonyl-5-phenylsulfanylindol-4-yl]pentane-2,4-dione?
3-[3-benzyl-1-(4-methylphenyl)sulfonyl-5-phenylsulfanylindol-4-yl]pentane-2,4-dione has a molecular weight of 567.73 g/mol, XLogP of 7.19, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-benzyl-1-(4-methylphenyl)sulfonyl-5-phenylsulfanylindol-4-yl]pentane-2,4-dione is sourced from PubChem (CID 101393519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).