3-(4-ethylanilino)-4-[1-[(2-methylphenyl)methyl]indol-3-yl]cyclobut-3-ene-1,2-dione

C28H24N2O2 — CID 98096506

About 3-(4-ethylanilino)-4-[1-[(2-methylphenyl)methyl]indol-3-yl]cyclobut-3-ene-1,2-dione

3-(4-ethylanilino)-4-[1-[(2-methylphenyl)methyl]indol-3-yl]cyclobut-3-ene-1,2-dione (PubChem CID 98096506) has the molecular formula C28H24N2O2 and a molecular weight of 420.51 g/mol. Its IUPAC name is 3-(4-ethylanilino)-4-[1-[(2-methylphenyl)methyl]indol-3-yl]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-(4-ethylanilino)-4-[1-[(2-methylphenyl)methyl]indol-3-yl]cyclobut-3-ene-1,2-dione
• PubChem CID: 98096506
• Molecular Formula: C28H24N2O2
• Molecular Weight: 420.51 g/mol
• Exact Mass: 420.18
• IUPAC Name: 3-(4-ethylanilino)-4-[1-[(2-methylphenyl)methyl]indol-3-yl]cyclobut-3-ene-1,2-dione
• SMILES: CCc1ccc(Nc2c(-c3cn(Cc4ccccc4C)c4ccccc34)c(=O)c2=O)cc1
• InChI: InChI=1S/C28H24N2O2/c1-3-19-12-14-21(15-13-19)29-26-25(27(31)28(26)32)23-17-30(24-11-7-6-10-22(23)24)16-20-9-5-4-8-18(20)2/h4-15,17,29H,3,16H2,1-2H3
• InChIKey: RMDFQOZLMKQUAP-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 51.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.51
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylanilino)-4-[1-[(2-methylphenyl)methyl]indol-3-yl]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-(4-ethylanilino)-4-[1-[(2-methylphenyl)methyl]indol-3-yl]cyclobut-3-ene-1,2-dione (CID 98096506) is 3-(4-ethylanilino)-4-[1-[(2-methylphenyl)methyl]indol-3-yl]cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-(4-ethylanilino)-4-[1-[(2-methylphenyl)methyl]indol-3-yl]cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-(4-ethylanilino)-4-[1-[(2-methylphenyl)methyl]indol-3-yl]cyclobut-3-ene-1,2-dione is CCc1ccc(Nc2c(-c3cn(Cc4ccccc4C)c4ccccc34)c(=O)c2=O)cc1.

What is the InChIKey of 3-(4-ethylanilino)-4-[1-[(2-methylphenyl)methyl]indol-3-yl]cyclobut-3-ene-1,2-dione?

The InChIKey is RMDFQOZLMKQUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O2/c1-3-19-12-14-21(15-13-19)29-26-25(27(31)28(26)32)23-17-30(24-11-7-6-10-22(23)24)16-20-9-5-4-8-18(20)2/h4-15,17,29H,3,16H2,1-2H3.

What are the key properties of 3-(4-ethylanilino)-4-[1-[(2-methylphenyl)methyl]indol-3-yl]cyclobut-3-ene-1,2-dione?

3-(4-ethylanilino)-4-[1-[(2-methylphenyl)methyl]indol-3-yl]cyclobut-3-ene-1,2-dione has a molecular weight of 420.51 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-ethylanilino)-4-[1-[(2-methylphenyl)methyl]indol-3-yl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 98096506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).