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

C16H14N2O3 — CID 21204155

IUPAC1-[(4-methoxyanilino)methyl]indole-2,3-dione
SMILESCOc1ccc(NCN2C(=O)C(=O)c3ccccc32)cc1
InChIInChI=1S/C16H14N2O3/c1-21-12-8-6-11(7-9-12)17-10-18-14-5-3-2-4-13(14)15(19)16(18)20/h2-9,17H,10H2,1H3
InChIKeyQNKGAOZGWXYPRS-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.29
Rot. Bonds4

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

1-[(4-methoxyanilino)methyl]indole-2,3-dione (PubChem CID 21204155) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 1-[(4-methoxyanilino)methyl]indole-2,3-dione.

Molecular Properties

Compound Name1-[(4-methoxyanilino)methyl]indole-2,3-dione
PubChem CID21204155
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name1-[(4-methoxyanilino)methyl]indole-2,3-dione
SMILESCOc1ccc(NCN2C(=O)C(=O)c3ccccc32)cc1
InChIInChI=1S/C16H14N2O3/c1-21-12-8-6-11(7-9-12)17-10-18-14-5-3-2-4-13(14)15(19)16(18)20/h2-9,17H,10H2,1H3
InChIKeyQNKGAOZGWXYPRS-UHFFFAOYSA-N
XLogP2.29
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

1-[(3,4-dimethoxyanilino)methyl]indole-2,3-dione
CID 134086768
1-[(3,5-dimethylanilino)methyl]indole-2,3-dione
CID 19166936
[2-(4-methoxyanilino)-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804539
1-[(4-methoxyanilino)methyl]pyrrolidine-2,5-dione
CID 748195
2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3-fluorophenyl)-N-(4-methoxyphenyl)acetamide
CID 43819486
1-[(2-hydroxyethylamino)methyl]indole-2,3-dione
CID 22013357
2-[(4-phenoxyanilino)methyl]isoindole-1,3-dione
CID 708373
(3aR,7aR)-2-[(4-methoxyanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2247597
(3aR,7aS)-2-[(4-methoxyanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 749597
2-[2-hydroxy-3-(4-methoxyanilino)propyl]isoindole-1,3-dione
CID 171988818
1-[[3,5-bis[(2,3-dioxoindol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]indole-2,3-dione
CID 139203556
2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-2-methylbutanamide
CID 43819463

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyanilino)methyl]indole-2,3-dione?
The IUPAC name of 1-[(4-methoxyanilino)methyl]indole-2,3-dione (CID 21204155) is 1-[(4-methoxyanilino)methyl]indole-2,3-dione.
What is the SMILES notation for 1-[(4-methoxyanilino)methyl]indole-2,3-dione?
The canonical SMILES for 1-[(4-methoxyanilino)methyl]indole-2,3-dione is COc1ccc(NCN2C(=O)C(=O)c3ccccc32)cc1.
What is the InChIKey of 1-[(4-methoxyanilino)methyl]indole-2,3-dione?
The InChIKey is QNKGAOZGWXYPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-21-12-8-6-11(7-9-12)17-10-18-14-5-3-2-4-13(14)15(19)16(18)20/h2-9,17H,10H2,1H3.
What are the key properties of 1-[(4-methoxyanilino)methyl]indole-2,3-dione?
1-[(4-methoxyanilino)methyl]indole-2,3-dione has a molecular weight of 282.30 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyanilino)methyl]indole-2,3-dione is sourced from PubChem (CID 21204155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).