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

C18H18N2O5 — CID 2731732

IUPAC1-[(3,4,5-trimethoxyanilino)methyl]indole-2,3-dione
SMILESCOc1cc(NCN2C(=O)C(=O)c3ccccc32)cc(OC)c1OC
InChIInChI=1S/C18H18N2O5/c1-23-14-8-11(9-15(24-2)17(14)25-3)19-10-20-13-7-5-4-6-12(13)16(21)18(20)22/h4-9,19H,10H2,1-3H3
InChIKeyPMOXSSDYTPGESZ-UHFFFAOYSA-N
MW342.35 g/mol
LogP2.31
Rot. Bonds6

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

1-[(3,4,5-trimethoxyanilino)methyl]indole-2,3-dione (PubChem CID 2731732) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is 1-[(3,4,5-trimethoxyanilino)methyl]indole-2,3-dione.

Molecular Properties

Compound Name1-[(3,4,5-trimethoxyanilino)methyl]indole-2,3-dione
PubChem CID2731732
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name1-[(3,4,5-trimethoxyanilino)methyl]indole-2,3-dione
SMILESCOc1cc(NCN2C(=O)C(=O)c3ccccc32)cc(OC)c1OC
InChIInChI=1S/C18H18N2O5/c1-23-14-8-11(9-15(24-2)17(14)25-3)19-10-20-13-7-5-4-6-12(13)16(21)18(20)22/h4-9,19H,10H2,1-3H3
InChIKeyPMOXSSDYTPGESZ-UHFFFAOYSA-N
XLogP2.31
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(3,4,5-trimethoxyanilino)methyl]indole-2,3-dione?
The IUPAC name of 1-[(3,4,5-trimethoxyanilino)methyl]indole-2,3-dione (CID 2731732) is 1-[(3,4,5-trimethoxyanilino)methyl]indole-2,3-dione.
What is the SMILES notation for 1-[(3,4,5-trimethoxyanilino)methyl]indole-2,3-dione?
The canonical SMILES for 1-[(3,4,5-trimethoxyanilino)methyl]indole-2,3-dione is COc1cc(NCN2C(=O)C(=O)c3ccccc32)cc(OC)c1OC.
What is the InChIKey of 1-[(3,4,5-trimethoxyanilino)methyl]indole-2,3-dione?
The InChIKey is PMOXSSDYTPGESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-23-14-8-11(9-15(24-2)17(14)25-3)19-10-20-13-7-5-4-6-12(13)16(21)18(20)22/h4-9,19H,10H2,1-3H3.
What are the key properties of 1-[(3,4,5-trimethoxyanilino)methyl]indole-2,3-dione?
1-[(3,4,5-trimethoxyanilino)methyl]indole-2,3-dione has a molecular weight of 342.35 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4,5-trimethoxyanilino)methyl]indole-2,3-dione is sourced from PubChem (CID 2731732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).