1-benzyl-5-(4-methoxyphenyl)indole-2,3-dione

C22H17NO3 — CID 141372251

IUPAC1-benzyl-5-(4-methoxyphenyl)indole-2,3-dione
SMILESCOc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3Cc2ccccc2)cc1
InChIInChI=1S/C22H17NO3/c1-26-18-10-7-16(8-11-18)17-9-12-20-19(13-17)21(24)22(25)23(20)14-15-5-3-2-4-6-15/h2-13H,14H2,1H3
InChIKeyKZCLBBKYMUPUAH-UHFFFAOYSA-N
MW343.38 g/mol
LogP4.09
Rot. Bonds4

About 1-benzyl-5-(4-methoxyphenyl)indole-2,3-dione

1-benzyl-5-(4-methoxyphenyl)indole-2,3-dione (PubChem CID 141372251) has the molecular formula C22H17NO3 and a molecular weight of 343.38 g/mol. Its IUPAC name is 1-benzyl-5-(4-methoxyphenyl)indole-2,3-dione.

Molecular Properties

Compound Name1-benzyl-5-(4-methoxyphenyl)indole-2,3-dione
PubChem CID141372251
Molecular FormulaC22H17NO3
Molecular Weight343.38 g/mol
Exact Mass343.12
IUPAC Name1-benzyl-5-(4-methoxyphenyl)indole-2,3-dione
SMILESCOc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3Cc2ccccc2)cc1
InChIInChI=1S/C22H17NO3/c1-26-18-10-7-16(8-11-18)17-9-12-20-19(13-17)21(24)22(25)23(20)14-15-5-3-2-4-6-15/h2-13H,14H2,1H3
InChIKeyKZCLBBKYMUPUAH-UHFFFAOYSA-N
XLogP4.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-benzyl-5-(4-methoxyphenyl)indole-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-benzyl-5-(4-methoxyphenyl)indole-2,3-dione?
The IUPAC name of 1-benzyl-5-(4-methoxyphenyl)indole-2,3-dione (CID 141372251) is 1-benzyl-5-(4-methoxyphenyl)indole-2,3-dione.
What is the SMILES notation for 1-benzyl-5-(4-methoxyphenyl)indole-2,3-dione?
The canonical SMILES for 1-benzyl-5-(4-methoxyphenyl)indole-2,3-dione is COc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3Cc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-5-(4-methoxyphenyl)indole-2,3-dione?
The InChIKey is KZCLBBKYMUPUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO3/c1-26-18-10-7-16(8-11-18)17-9-12-20-19(13-17)21(24)22(25)23(20)14-15-5-3-2-4-6-15/h2-13H,14H2,1H3.
What are the key properties of 1-benzyl-5-(4-methoxyphenyl)indole-2,3-dione?
1-benzyl-5-(4-methoxyphenyl)indole-2,3-dione has a molecular weight of 343.38 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(4-methoxyphenyl)indole-2,3-dione is sourced from PubChem (CID 141372251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).