1-(3-chloro-4-fluorophenyl)-3-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea

C26H19ClFN5O2 — CID 68706304

About 1-(3-chloro-4-fluorophenyl)-3-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea

1-(3-chloro-4-fluorophenyl)-3-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea (PubChem CID 68706304) has the molecular formula C26H19ClFN5O2 and a molecular weight of 487.92 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea.

Molecular Properties

• Compound Name: 1-(3-chloro-4-fluorophenyl)-3-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
• PubChem CID: 68706304
• Molecular Formula: C26H19ClFN5O2
• Molecular Weight: 487.92 g/mol
• Exact Mass: 487.12
• IUPAC Name: 1-(3-chloro-4-fluorophenyl)-3-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
• SMILES: O=C(Nc1cccc(Nc2ccc3c(c2)NC(=O)C3=Cc2ccc[nH]2)c1)Nc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C26H19ClFN5O2/c27-22-13-18(7-9-23(22)28)32-26(35)31-17-4-1-3-16(11-17)30-19-6-8-20-21(12-15-5-2-10-29-15)25(34)33-24(20)14-19/h1-14,29-30H,(H,33,34)(H2,31,32,35)
• InChIKey: OGTCSXZHKFGIAE-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 98.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.92
LogP ≤ 5	6.69
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-(3-chloro-4-fluorophenyl)-3-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea?

The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea (CID 68706304) is 1-(3-chloro-4-fluorophenyl)-3-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea.

What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea?

The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea is O=C(Nc1cccc(Nc2ccc3c(c2)NC(=O)C3=Cc2ccc[nH]2)c1)Nc1ccc(F)c(Cl)c1.

What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea?

The InChIKey is OGTCSXZHKFGIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClFN5O2/c27-22-13-18(7-9-23(22)28)32-26(35)31-17-4-1-3-16(11-17)30-19-6-8-20-21(12-15-5-2-10-29-15)25(34)33-24(20)14-19/h1-14,29-30H,(H,33,34)(H2,31,32,35).

What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea?

1-(3-chloro-4-fluorophenyl)-3-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea has a molecular weight of 487.92 g/mol, XLogP of 6.69, 5 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-fluorophenyl)-3-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea is sourced from PubChem (CID 68706304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).