1-[2-fluoro-5-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C27H18F5N5O2 — CID 68710385

About 1-[2-fluoro-5-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[2-fluoro-5-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 68710385) has the molecular formula C27H18F5N5O2 and a molecular weight of 539.46 g/mol. Its IUPAC name is 1-[2-fluoro-5-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-fluoro-5-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
• PubChem CID: 68710385
• Molecular Formula: C27H18F5N5O2
• Molecular Weight: 539.46 g/mol
• Exact Mass: 539.14
• IUPAC Name: 1-[2-fluoro-5-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
• SMILES: O=C(Nc1cc(Nc2ccc3c(c2)NC(=O)C3=Cc2ccc[nH]2)ccc1F)Nc1cc(C(F)(F)F)ccc1F
• InChI: InChI=1S/C27H18F5N5O2/c28-20-7-3-14(27(30,31)32)10-23(20)36-26(39)37-24-13-17(5-8-21(24)29)34-16-4-6-18-19(11-15-2-1-9-33-15)25(38)35-22(18)12-16/h1-13,33-34H,(H,35,38)(H2,36,37,39)
• InChIKey: BGIXVJZHKBTVLH-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 98.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.46
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[2-fluoro-5-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 68710385) is 1-[2-fluoro-5-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[2-fluoro-5-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[2-fluoro-5-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is O=C(Nc1cc(Nc2ccc3c(c2)NC(=O)C3=Cc2ccc[nH]2)ccc1F)Nc1cc(C(F)(F)F)ccc1F.

What is the InChIKey of 1-[2-fluoro-5-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

The InChIKey is BGIXVJZHKBTVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F5N5O2/c28-20-7-3-14(27(30,31)32)10-23(20)36-26(39)37-24-13-17(5-8-21(24)29)34-16-4-6-18-19(11-15-2-1-9-33-15)25(38)35-22(18)12-16/h1-13,33-34H,(H,35,38)(H2,36,37,39).

What are the key properties of 1-[2-fluoro-5-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

1-[2-fluoro-5-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 539.46 g/mol, XLogP of 7.19, 5 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-5-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 68710385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).