1-[(4-butoxy-3-methoxyphenyl)methyl]-5-methylindole-2,3-dione

C21H23NO4 — CID 3541833

IUPAC1-[(4-butoxy-3-methoxyphenyl)methyl]-5-methylindole-2,3-dione
SMILESCCCCOc1ccc(CN2C(=O)C(=O)c3cc(C)ccc32)cc1OC
InChIInChI=1S/C21H23NO4/c1-4-5-10-26-18-9-7-15(12-19(18)25-3)13-22-17-8-6-14(2)11-16(17)20(23)21(22)24/h6-9,11-12H,4-5,10,13H2,1-3H3
InChIKeyLQYXGBAKHMXWOA-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.91
Rot. Bonds7

About 1-[(4-butoxy-3-methoxyphenyl)methyl]-5-methylindole-2,3-dione

1-[(4-butoxy-3-methoxyphenyl)methyl]-5-methylindole-2,3-dione (PubChem CID 3541833) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 1-[(4-butoxy-3-methoxyphenyl)methyl]-5-methylindole-2,3-dione.

Molecular Properties

Compound Name1-[(4-butoxy-3-methoxyphenyl)methyl]-5-methylindole-2,3-dione
PubChem CID3541833
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name1-[(4-butoxy-3-methoxyphenyl)methyl]-5-methylindole-2,3-dione
SMILESCCCCOc1ccc(CN2C(=O)C(=O)c3cc(C)ccc32)cc1OC
InChIInChI=1S/C21H23NO4/c1-4-5-10-26-18-9-7-15(12-19(18)25-3)13-22-17-8-6-14(2)11-16(17)20(23)21(22)24/h6-9,11-12H,4-5,10,13H2,1-3H3
InChIKeyLQYXGBAKHMXWOA-UHFFFAOYSA-N
XLogP3.91
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(4-butoxy-3-methoxyphenyl)methyl]-5-methylindole-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-butoxy-3-methoxyphenyl)methyl]-5-methylindole-2,3-dione?
The IUPAC name of 1-[(4-butoxy-3-methoxyphenyl)methyl]-5-methylindole-2,3-dione (CID 3541833) is 1-[(4-butoxy-3-methoxyphenyl)methyl]-5-methylindole-2,3-dione.
What is the SMILES notation for 1-[(4-butoxy-3-methoxyphenyl)methyl]-5-methylindole-2,3-dione?
The canonical SMILES for 1-[(4-butoxy-3-methoxyphenyl)methyl]-5-methylindole-2,3-dione is CCCCOc1ccc(CN2C(=O)C(=O)c3cc(C)ccc32)cc1OC.
What is the InChIKey of 1-[(4-butoxy-3-methoxyphenyl)methyl]-5-methylindole-2,3-dione?
The InChIKey is LQYXGBAKHMXWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-4-5-10-26-18-9-7-15(12-19(18)25-3)13-22-17-8-6-14(2)11-16(17)20(23)21(22)24/h6-9,11-12H,4-5,10,13H2,1-3H3.
What are the key properties of 1-[(4-butoxy-3-methoxyphenyl)methyl]-5-methylindole-2,3-dione?
1-[(4-butoxy-3-methoxyphenyl)methyl]-5-methylindole-2,3-dione has a molecular weight of 353.42 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-butoxy-3-methoxyphenyl)methyl]-5-methylindole-2,3-dione is sourced from PubChem (CID 3541833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).