5-methyl-1-[2-(4-methylphenoxy)ethyl]indole-2,3-dione

C18H17NO3 — CID 2145489

IUPAC5-methyl-1-[2-(4-methylphenoxy)ethyl]indole-2,3-dione
SMILESCc1ccc(OCCN2C(=O)C(=O)c3cc(C)ccc32)cc1
InChIInChI=1S/C18H17NO3/c1-12-3-6-14(7-4-12)22-10-9-19-16-8-5-13(2)11-15(16)17(20)18(19)21/h3-8,11H,9-10H2,1-2H3
InChIKeyYLRIIEKOEYGRFS-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.91
Rot. Bonds4

About 5-methyl-1-[2-(4-methylphenoxy)ethyl]indole-2,3-dione

5-methyl-1-[2-(4-methylphenoxy)ethyl]indole-2,3-dione (PubChem CID 2145489) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 5-methyl-1-[2-(4-methylphenoxy)ethyl]indole-2,3-dione.

Molecular Properties

Compound Name5-methyl-1-[2-(4-methylphenoxy)ethyl]indole-2,3-dione
PubChem CID2145489
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name5-methyl-1-[2-(4-methylphenoxy)ethyl]indole-2,3-dione
SMILESCc1ccc(OCCN2C(=O)C(=O)c3cc(C)ccc32)cc1
InChIInChI=1S/C18H17NO3/c1-12-3-6-14(7-4-12)22-10-9-19-16-8-5-13(2)11-15(16)17(20)18(19)21/h3-8,11H,9-10H2,1-2H3
InChIKeyYLRIIEKOEYGRFS-UHFFFAOYSA-N
XLogP2.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-methyl-1-[2-(4-methylphenoxy)ethyl]indole-2,3-dione?
The IUPAC name of 5-methyl-1-[2-(4-methylphenoxy)ethyl]indole-2,3-dione (CID 2145489) is 5-methyl-1-[2-(4-methylphenoxy)ethyl]indole-2,3-dione.
What is the SMILES notation for 5-methyl-1-[2-(4-methylphenoxy)ethyl]indole-2,3-dione?
The canonical SMILES for 5-methyl-1-[2-(4-methylphenoxy)ethyl]indole-2,3-dione is Cc1ccc(OCCN2C(=O)C(=O)c3cc(C)ccc32)cc1.
What is the InChIKey of 5-methyl-1-[2-(4-methylphenoxy)ethyl]indole-2,3-dione?
The InChIKey is YLRIIEKOEYGRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-12-3-6-14(7-4-12)22-10-9-19-16-8-5-13(2)11-15(16)17(20)18(19)21/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 5-methyl-1-[2-(4-methylphenoxy)ethyl]indole-2,3-dione?
5-methyl-1-[2-(4-methylphenoxy)ethyl]indole-2,3-dione has a molecular weight of 295.34 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[2-(4-methylphenoxy)ethyl]indole-2,3-dione is sourced from PubChem (CID 2145489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).