1-[2-(3,5-dimethylphenoxy)ethyl]-5-methylindole-2,3-dione

C19H19NO3 — CID 18802407

IUPAC1-[2-(3,5-dimethylphenoxy)ethyl]-5-methylindole-2,3-dione
SMILESCc1cc(C)cc(OCCN2C(=O)C(=O)c3cc(C)ccc32)c1
InChIInChI=1S/C19H19NO3/c1-12-4-5-17-16(11-12)18(21)19(22)20(17)6-7-23-15-9-13(2)8-14(3)10-15/h4-5,8-11H,6-7H2,1-3H3
InChIKeyWBQSEFNFJCVULQ-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.22
Rot. Bonds4

About 1-[2-(3,5-dimethylphenoxy)ethyl]-5-methylindole-2,3-dione

1-[2-(3,5-dimethylphenoxy)ethyl]-5-methylindole-2,3-dione (PubChem CID 18802407) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenoxy)ethyl]-5-methylindole-2,3-dione.

Molecular Properties

Compound Name1-[2-(3,5-dimethylphenoxy)ethyl]-5-methylindole-2,3-dione
PubChem CID18802407
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name1-[2-(3,5-dimethylphenoxy)ethyl]-5-methylindole-2,3-dione
SMILESCc1cc(C)cc(OCCN2C(=O)C(=O)c3cc(C)ccc32)c1
InChIInChI=1S/C19H19NO3/c1-12-4-5-17-16(11-12)18(21)19(22)20(17)6-7-23-15-9-13(2)8-14(3)10-15/h4-5,8-11H,6-7H2,1-3H3
InChIKeyWBQSEFNFJCVULQ-UHFFFAOYSA-N
XLogP3.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.22
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 1-[2-(3,5-dimethylphenoxy)ethyl]-5-methylindole-2,3-dione?
The IUPAC name of 1-[2-(3,5-dimethylphenoxy)ethyl]-5-methylindole-2,3-dione (CID 18802407) is 1-[2-(3,5-dimethylphenoxy)ethyl]-5-methylindole-2,3-dione.
What is the SMILES notation for 1-[2-(3,5-dimethylphenoxy)ethyl]-5-methylindole-2,3-dione?
The canonical SMILES for 1-[2-(3,5-dimethylphenoxy)ethyl]-5-methylindole-2,3-dione is Cc1cc(C)cc(OCCN2C(=O)C(=O)c3cc(C)ccc32)c1.
What is the InChIKey of 1-[2-(3,5-dimethylphenoxy)ethyl]-5-methylindole-2,3-dione?
The InChIKey is WBQSEFNFJCVULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-12-4-5-17-16(11-12)18(21)19(22)20(17)6-7-23-15-9-13(2)8-14(3)10-15/h4-5,8-11H,6-7H2,1-3H3.
What are the key properties of 1-[2-(3,5-dimethylphenoxy)ethyl]-5-methylindole-2,3-dione?
1-[2-(3,5-dimethylphenoxy)ethyl]-5-methylindole-2,3-dione has a molecular weight of 309.37 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylphenoxy)ethyl]-5-methylindole-2,3-dione is sourced from PubChem (CID 18802407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).