1-[(3,4-dimethoxyanilino)methyl]indole-2,3-dione

C17H16N2O4 — CID 134086768

IUPAC1-[(3,4-dimethoxyanilino)methyl]indole-2,3-dione
SMILESCOc1ccc(NCN2C(=O)C(=O)c3ccccc32)cc1OC
InChIInChI=1S/C17H16N2O4/c1-22-14-8-7-11(9-15(14)23-2)18-10-19-13-6-4-3-5-12(13)16(20)17(19)21/h3-9,18H,10H2,1-2H3
InChIKeyVHUZRQPGLFCEOW-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.30
Rot. Bonds5

About 1-[(3,4-dimethoxyanilino)methyl]indole-2,3-dione

1-[(3,4-dimethoxyanilino)methyl]indole-2,3-dione (PubChem CID 134086768) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyanilino)methyl]indole-2,3-dione.

Molecular Properties

Compound Name1-[(3,4-dimethoxyanilino)methyl]indole-2,3-dione
PubChem CID134086768
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name1-[(3,4-dimethoxyanilino)methyl]indole-2,3-dione
SMILESCOc1ccc(NCN2C(=O)C(=O)c3ccccc32)cc1OC
InChIInChI=1S/C17H16N2O4/c1-22-14-8-7-11(9-15(14)23-2)18-10-19-13-6-4-3-5-12(13)16(20)17(19)21/h3-9,18H,10H2,1-2H3
InChIKeyVHUZRQPGLFCEOW-UHFFFAOYSA-N
XLogP2.30
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyanilino)methyl]indole-2,3-dione?
The IUPAC name of 1-[(3,4-dimethoxyanilino)methyl]indole-2,3-dione (CID 134086768) is 1-[(3,4-dimethoxyanilino)methyl]indole-2,3-dione.
What is the SMILES notation for 1-[(3,4-dimethoxyanilino)methyl]indole-2,3-dione?
The canonical SMILES for 1-[(3,4-dimethoxyanilino)methyl]indole-2,3-dione is COc1ccc(NCN2C(=O)C(=O)c3ccccc32)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyanilino)methyl]indole-2,3-dione?
The InChIKey is VHUZRQPGLFCEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-22-14-8-7-11(9-15(14)23-2)18-10-19-13-6-4-3-5-12(13)16(20)17(19)21/h3-9,18H,10H2,1-2H3.
What are the key properties of 1-[(3,4-dimethoxyanilino)methyl]indole-2,3-dione?
1-[(3,4-dimethoxyanilino)methyl]indole-2,3-dione has a molecular weight of 312.33 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyanilino)methyl]indole-2,3-dione is sourced from PubChem (CID 134086768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).