4-ethylphenol;5-ethylsulfanyl-1H-indole-2,3-dione;2-methylpropane

C22H29NO3S — CID 143558810

IUPAC4-ethylphenol;5-ethylsulfanyl-1H-indole-2,3-dione;2-methylpropane
SMILESCC(C)C.CCSc1ccc2c(c1)C(=O)C(=O)N2.CCc1ccc(O)cc1
InChIInChI=1S/C10H9NO2S.C8H10O.C4H10/c1-2-14-6-3-4-8-7(5-6)9(12)10(13)11-8;1-2-7-3-5-8(9)6-4-7;1-4(2)3/h3-5H,2H2,1H3,(H,11,12,13);3-6,9H,2H2,1H3;4H,1-3H3
InChIKeyQKALXODEVLATSO-UHFFFAOYSA-N
MW387.55 g/mol
LogP5.55
Rot. Bonds3

About 4-ethylphenol;5-ethylsulfanyl-1H-indole-2,3-dione;2-methylpropane

4-ethylphenol;5-ethylsulfanyl-1H-indole-2,3-dione;2-methylpropane (PubChem CID 143558810) has the molecular formula C22H29NO3S and a molecular weight of 387.55 g/mol. Its IUPAC name is 4-ethylphenol;5-ethylsulfanyl-1H-indole-2,3-dione;2-methylpropane.

Molecular Properties

Compound Name4-ethylphenol;5-ethylsulfanyl-1H-indole-2,3-dione;2-methylpropane
PubChem CID143558810
Molecular FormulaC22H29NO3S
Molecular Weight387.55 g/mol
Exact Mass387.19
IUPAC Name4-ethylphenol;5-ethylsulfanyl-1H-indole-2,3-dione;2-methylpropane
SMILESCC(C)C.CCSc1ccc2c(c1)C(=O)C(=O)N2.CCc1ccc(O)cc1
InChIInChI=1S/C10H9NO2S.C8H10O.C4H10/c1-2-14-6-3-4-8-7(5-6)9(12)10(13)11-8;1-2-7-3-5-8(9)6-4-7;1-4(2)3/h3-5H,2H2,1H3,(H,11,12,13);3-6,9H,2H2,1H3;4H,1-3H3
InChIKeyQKALXODEVLATSO-UHFFFAOYSA-N
XLogP5.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.55
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethylphenol;5-ethylsulfanyl-1H-indole-2,3-dione;2-methylpropane?
The IUPAC name of 4-ethylphenol;5-ethylsulfanyl-1H-indole-2,3-dione;2-methylpropane (CID 143558810) is 4-ethylphenol;5-ethylsulfanyl-1H-indole-2,3-dione;2-methylpropane.
What is the SMILES notation for 4-ethylphenol;5-ethylsulfanyl-1H-indole-2,3-dione;2-methylpropane?
The canonical SMILES for 4-ethylphenol;5-ethylsulfanyl-1H-indole-2,3-dione;2-methylpropane is CC(C)C.CCSc1ccc2c(c1)C(=O)C(=O)N2.CCc1ccc(O)cc1.
What is the InChIKey of 4-ethylphenol;5-ethylsulfanyl-1H-indole-2,3-dione;2-methylpropane?
The InChIKey is QKALXODEVLATSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S.C8H10O.C4H10/c1-2-14-6-3-4-8-7(5-6)9(12)10(13)11-8;1-2-7-3-5-8(9)6-4-7;1-4(2)3/h3-5H,2H2,1H3,(H,11,12,13);3-6,9H,2H2,1H3;4H,1-3H3.
What are the key properties of 4-ethylphenol;5-ethylsulfanyl-1H-indole-2,3-dione;2-methylpropane?
4-ethylphenol;5-ethylsulfanyl-1H-indole-2,3-dione;2-methylpropane has a molecular weight of 387.55 g/mol, XLogP of 5.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylphenol;5-ethylsulfanyl-1H-indole-2,3-dione;2-methylpropane is sourced from PubChem (CID 143558810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).