[2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate

C27H19ClF3N3O3 — CID 2441733

About [2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate

[2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate (PubChem CID 2441733) has the molecular formula C27H19ClF3N3O3 and a molecular weight of 525.91 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate.

Molecular Properties

• Compound Name: [2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate
• PubChem CID: 2441733
• Molecular Formula: C27H19ClF3N3O3
• Molecular Weight: 525.91 g/mol
• Exact Mass: 525.11
• IUPAC Name: [2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate
• SMILES: Cc1cc(/C=C(\C#N)C(=O)OCC(=O)c2c[nH]c3ccccc23)c(C)n1-c1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C27H19ClF3N3O3/c1-15-9-17(16(2)34(15)19-7-8-23(28)22(11-19)27(29,30)31)10-18(12-32)26(36)37-14-25(35)21-13-33-24-6-4-3-5-20(21)24/h3-11,13,33H,14H2,1-2H3/b18-10+
• InChIKey: TYGFDUSORBOPRG-VCHYOVAHSA-N
• XLogP: 6.58
• TPSA: 87.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.91
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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-(1H-indol-3-yl)-2-oxoethyl] (E)-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate?

The IUPAC name of [2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate (CID 2441733) is [2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate.

What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate?

The canonical SMILES for [2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate is Cc1cc(/C=C(\C#N)C(=O)OCC(=O)c2c[nH]c3ccccc23)c(C)n1-c1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of [2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate?

The InChIKey is TYGFDUSORBOPRG-VCHYOVAHSA-N. The full InChI is InChI=1S/C27H19ClF3N3O3/c1-15-9-17(16(2)34(15)19-7-8-23(28)22(11-19)27(29,30)31)10-18(12-32)26(36)37-14-25(35)21-13-33-24-6-4-3-5-20(21)24/h3-11,13,33H,14H2,1-2H3/b18-10+.

What are the key properties of [2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate?

[2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate has a molecular weight of 525.91 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 2441733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).