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

C18H18N2O2 — CID 2731127

IUPAC1-[(2,4,5-trimethylanilino)methyl]indole-2,3-dione
SMILESCc1cc(C)c(NCN2C(=O)C(=O)c3ccccc32)cc1C
InChIInChI=1S/C18H18N2O2/c1-11-8-13(3)15(9-12(11)2)19-10-20-16-7-5-4-6-14(16)17(21)18(20)22/h4-9,19H,10H2,1-3H3
InChIKeyNKKWAKKVEVLEPX-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.21
Rot. Bonds3

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

1-[(2,4,5-trimethylanilino)methyl]indole-2,3-dione (PubChem CID 2731127) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 1-[(2,4,5-trimethylanilino)methyl]indole-2,3-dione.

Molecular Properties

Compound Name1-[(2,4,5-trimethylanilino)methyl]indole-2,3-dione
PubChem CID2731127
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name1-[(2,4,5-trimethylanilino)methyl]indole-2,3-dione
SMILESCc1cc(C)c(NCN2C(=O)C(=O)c3ccccc32)cc1C
InChIInChI=1S/C18H18N2O2/c1-11-8-13(3)15(9-12(11)2)19-10-20-16-7-5-4-6-14(16)17(21)18(20)22/h4-9,19H,10H2,1-3H3
InChIKeyNKKWAKKVEVLEPX-UHFFFAOYSA-N
XLogP3.21
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.21
H-Bond Donors ≤ 51
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-[(2,4,5-trimethylanilino)methyl]indole-2,3-dione?
The IUPAC name of 1-[(2,4,5-trimethylanilino)methyl]indole-2,3-dione (CID 2731127) is 1-[(2,4,5-trimethylanilino)methyl]indole-2,3-dione.
What is the SMILES notation for 1-[(2,4,5-trimethylanilino)methyl]indole-2,3-dione?
The canonical SMILES for 1-[(2,4,5-trimethylanilino)methyl]indole-2,3-dione is Cc1cc(C)c(NCN2C(=O)C(=O)c3ccccc32)cc1C.
What is the InChIKey of 1-[(2,4,5-trimethylanilino)methyl]indole-2,3-dione?
The InChIKey is NKKWAKKVEVLEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-11-8-13(3)15(9-12(11)2)19-10-20-16-7-5-4-6-14(16)17(21)18(20)22/h4-9,19H,10H2,1-3H3.
What are the key properties of 1-[(2,4,5-trimethylanilino)methyl]indole-2,3-dione?
1-[(2,4,5-trimethylanilino)methyl]indole-2,3-dione has a molecular weight of 294.35 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4,5-trimethylanilino)methyl]indole-2,3-dione is sourced from PubChem (CID 2731127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).