3-[(3Z)-2-oxo-6-(trifluoromethyl)-3-[[4-[3-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]methylidene]indol-1-yl]benzoic acid

C28H16F6N2O3 — CID 87711443

About 3-[(3Z)-2-oxo-6-(trifluoromethyl)-3-[[4-[3-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]methylidene]indol-1-yl]benzoic acid

3-[(3Z)-2-oxo-6-(trifluoromethyl)-3-[[4-[3-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]methylidene]indol-1-yl]benzoic acid (PubChem CID 87711443) has the molecular formula C28H16F6N2O3 and a molecular weight of 542.44 g/mol. Its IUPAC name is 3-[(3Z)-2-oxo-6-(trifluoromethyl)-3-[[4-[3-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]methylidene]indol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[(3Z)-2-oxo-6-(trifluoromethyl)-3-[[4-[3-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]methylidene]indol-1-yl]benzoic acid
• PubChem CID: 87711443
• Molecular Formula: C28H16F6N2O3
• Molecular Weight: 542.44 g/mol
• Exact Mass: 542.11
• IUPAC Name: 3-[(3Z)-2-oxo-6-(trifluoromethyl)-3-[[4-[3-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]methylidene]indol-1-yl]benzoic acid
• SMILES: O=C(O)c1cccc(N2C(=O)/C(=C\c3cc(-c4cccc(C(F)(F)F)c4)c[nH]3)c3ccc(C(F)(F)F)cc32)c1
• InChI: InChI=1S/C28H16F6N2O3/c29-27(30,31)18-5-1-3-15(9-18)17-10-20(35-14-17)13-23-22-8-7-19(28(32,33)34)12-24(22)36(25(23)37)21-6-2-4-16(11-21)26(38)39/h1-14,35H,(H,38,39)/b23-13-
• InChIKey: UPPJISSMYBGBSG-QRVIBDJDSA-N
• XLogP: 7.64
• TPSA: 73.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.44
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3Z)-2-oxo-6-(trifluoromethyl)-3-[[4-[3-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]methylidene]indol-1-yl]benzoic acid?

The IUPAC name of 3-[(3Z)-2-oxo-6-(trifluoromethyl)-3-[[4-[3-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]methylidene]indol-1-yl]benzoic acid (CID 87711443) is 3-[(3Z)-2-oxo-6-(trifluoromethyl)-3-[[4-[3-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]methylidene]indol-1-yl]benzoic acid.

What is the SMILES notation for 3-[(3Z)-2-oxo-6-(trifluoromethyl)-3-[[4-[3-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]methylidene]indol-1-yl]benzoic acid?

The canonical SMILES for 3-[(3Z)-2-oxo-6-(trifluoromethyl)-3-[[4-[3-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]methylidene]indol-1-yl]benzoic acid is O=C(O)c1cccc(N2C(=O)/C(=C\c3cc(-c4cccc(C(F)(F)F)c4)c[nH]3)c3ccc(C(F)(F)F)cc32)c1.

What is the InChIKey of 3-[(3Z)-2-oxo-6-(trifluoromethyl)-3-[[4-[3-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]methylidene]indol-1-yl]benzoic acid?

The InChIKey is UPPJISSMYBGBSG-QRVIBDJDSA-N. The full InChI is InChI=1S/C28H16F6N2O3/c29-27(30,31)18-5-1-3-15(9-18)17-10-20(35-14-17)13-23-22-8-7-19(28(32,33)34)12-24(22)36(25(23)37)21-6-2-4-16(11-21)26(38)39/h1-14,35H,(H,38,39)/b23-13-.

What are the key properties of 3-[(3Z)-2-oxo-6-(trifluoromethyl)-3-[[4-[3-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]methylidene]indol-1-yl]benzoic acid?

3-[(3Z)-2-oxo-6-(trifluoromethyl)-3-[[4-[3-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]methylidene]indol-1-yl]benzoic acid has a molecular weight of 542.44 g/mol, XLogP of 7.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3Z)-2-oxo-6-(trifluoromethyl)-3-[[4-[3-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]methylidene]indol-1-yl]benzoic acid is sourced from PubChem (CID 87711443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).