2-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]indene-1,3-dione

C27H20BrNO3 — CID 126137734

About 2-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]indene-1,3-dione

2-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]indene-1,3-dione (PubChem CID 126137734) has the molecular formula C27H20BrNO3 and a molecular weight of 486.37 g/mol. Its IUPAC name is 2-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]indene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]indene-1,3-dione
• PubChem CID: 126137734
• Molecular Formula: C27H20BrNO3
• Molecular Weight: 486.37 g/mol
• Exact Mass: 485.06
• IUPAC Name: 2-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]indene-1,3-dione
• SMILES: Cc1ccccc1OCCn1cc(C=C2C(=O)c3ccccc3C2=O)c2cc(Br)ccc21
• InChI: InChI=1S/C27H20BrNO3/c1-17-6-2-5-9-25(17)32-13-12-29-16-18(22-15-19(28)10-11-24(22)29)14-23-26(30)20-7-3-4-8-21(20)27(23)31/h2-11,14-16H,12-13H2,1H3
• InChIKey: JJRGTBBDSSMZSL-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 48.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.37
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]indene-1,3-dione?

The IUPAC name of 2-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]indene-1,3-dione (CID 126137734) is 2-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]indene-1,3-dione.

What is the SMILES notation for 2-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]indene-1,3-dione?

The canonical SMILES for 2-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]indene-1,3-dione is Cc1ccccc1OCCn1cc(C=C2C(=O)c3ccccc3C2=O)c2cc(Br)ccc21.

What is the InChIKey of 2-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]indene-1,3-dione?

The InChIKey is JJRGTBBDSSMZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrNO3/c1-17-6-2-5-9-25(17)32-13-12-29-16-18(22-15-19(28)10-11-24(22)29)14-23-26(30)20-7-3-4-8-21(20)27(23)31/h2-11,14-16H,12-13H2,1H3.

What are the key properties of 2-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]indene-1,3-dione?

2-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]indene-1,3-dione has a molecular weight of 486.37 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 126137734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).