5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid

C28H18F3N3O5 — CID 66675284

About 5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid

5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 66675284) has the molecular formula C28H18F3N3O5 and a molecular weight of 533.46 g/mol. Its IUPAC name is 5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
• PubChem CID: 66675284
• Molecular Formula: C28H18F3N3O5
• Molecular Weight: 533.46 g/mol
• Exact Mass: 533.12
• IUPAC Name: 5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
• SMILES: O=C1Nc2cc(Oc3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccc2C1=Cc1cc(C(=O)O)c[nH]1
• InChI: InChI=1S/C28H18F3N3O5/c29-28(30,31)17-4-1-3-15(9-17)25(35)33-18-5-2-6-20(11-18)39-21-7-8-22-23(26(36)34-24(22)13-21)12-19-10-16(14-32-19)27(37)38/h1-14,32H,(H,33,35)(H,34,36)(H,37,38)
• InChIKey: JIHWUALMQRMTCD-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 120.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.46
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?

The IUPAC name of 5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid (CID 66675284) is 5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid.

What is the SMILES notation for 5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?

The canonical SMILES for 5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid is O=C1Nc2cc(Oc3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccc2C1=Cc1cc(C(=O)O)c[nH]1.

What is the InChIKey of 5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?

The InChIKey is JIHWUALMQRMTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F3N3O5/c29-28(30,31)17-4-1-3-15(9-17)25(35)33-18-5-2-6-20(11-18)39-21-7-8-22-23(26(36)34-24(22)13-21)12-19-10-16(14-32-19)27(37)38/h1-14,32H,(H,33,35)(H,34,36)(H,37,38).

What are the key properties of 5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?

5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 533.46 g/mol, XLogP of 6.27, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 66675284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).