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

C27H19F4N5O2 — CID 68706340

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

1-[2-fluoro-5-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 68706340) has the molecular formula C27H19F4N5O2 and a molecular weight of 521.47 g/mol. Its IUPAC name is 1-[2-fluoro-5-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[3-(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-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 68706340
• Molecular Formula: C27H19F4N5O2
• Molecular Weight: 521.47 g/mol
• Exact Mass: 521.15
• IUPAC Name: 1-[2-fluoro-5-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(Nc2ccc3c(c2)NC(=O)C3=Cc2ccc[nH]2)ccc1F
• InChI: InChI=1S/C27H19F4N5O2/c28-22-9-7-19(14-24(22)36-26(38)34-17-4-1-3-15(11-17)27(29,30)31)33-18-6-8-20-21(12-16-5-2-10-32-16)25(37)35-23(20)13-18/h1-14,32-33H,(H,35,37)(H2,34,36,38)
• InChIKey: OTPVPZMVJSFNMG-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 98.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.47
LogP ≤ 5	7.05
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-[3-(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-[3-(trifluoromethyl)phenyl]urea (CID 68706340) is 1-[2-fluoro-5-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[3-(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-[3-(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-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(Nc2ccc3c(c2)NC(=O)C3=Cc2ccc[nH]2)ccc1F.

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

The InChIKey is OTPVPZMVJSFNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F4N5O2/c28-22-9-7-19(14-24(22)36-26(38)34-17-4-1-3-15(11-17)27(29,30)31)33-18-6-8-20-21(12-16-5-2-10-32-16)25(37)35-23(20)13-18/h1-14,32-33H,(H,35,37)(H2,34,36,38).

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

1-[2-fluoro-5-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 521.47 g/mol, XLogP of 7.05, 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-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 68706340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).