2-[3-[3-[3,5-bis(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid

C22H13F6N3O3 — CID 73048663

About 2-[3-[3-[3,5-bis(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid

2-[3-[3-[3,5-bis(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid (PubChem CID 73048663) has the molecular formula C22H13F6N3O3 and a molecular weight of 481.35 g/mol. Its IUPAC name is 2-[3-[3-[3,5-bis(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[3-[3,5-bis(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
• PubChem CID: 73048663
• Molecular Formula: C22H13F6N3O3
• Molecular Weight: 481.35 g/mol
• Exact Mass: 481.09
• IUPAC Name: 2-[3-[3-[3,5-bis(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
• SMILES: N#CC(=Cc1cn(CC(=O)O)c2ccccc12)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C22H13F6N3O3/c23-21(24,25)14-6-15(22(26,27)28)8-16(7-14)30-20(34)12(9-29)5-13-10-31(11-19(32)33)18-4-2-1-3-17(13)18/h1-8,10H,11H2,(H,30,34)(H,32,33)
• InChIKey: DCQWHZDJPCHZBX-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 95.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.35
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[3,5-bis(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid?

The IUPAC name of 2-[3-[3-[3,5-bis(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid (CID 73048663) is 2-[3-[3-[3,5-bis(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid.

What is the SMILES notation for 2-[3-[3-[3,5-bis(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid?

The canonical SMILES for 2-[3-[3-[3,5-bis(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid is N#CC(=Cc1cn(CC(=O)O)c2ccccc12)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 2-[3-[3-[3,5-bis(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid?

The InChIKey is DCQWHZDJPCHZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F6N3O3/c23-21(24,25)14-6-15(22(26,27)28)8-16(7-14)30-20(34)12(9-29)5-13-10-31(11-19(32)33)18-4-2-1-3-17(13)18/h1-8,10H,11H2,(H,30,34)(H,32,33).

What are the key properties of 2-[3-[3-[3,5-bis(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid?

2-[3-[3-[3,5-bis(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid has a molecular weight of 481.35 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[3,5-bis(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid is sourced from PubChem (CID 73048663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).