1-[4-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C22H15F3N4O2 — CID 135995902

IUPAC1-[4-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(/N=C2\C(=O)Nc3ccccc32)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H15F3N4O2/c23-22(24,25)13-4-3-5-16(12-13)28-21(31)27-15-10-8-14(9-11-15)26-19-17-6-1-2-7-18(17)29-20(19)30/h1-12H,(H,26,29,30)(H2,27,28,31)
InChIKeyPNMMKQGSIKXODD-UHFFFAOYSA-N
MW424.38 g/mol
LogP5.42
Rot. Bonds3

About 1-[4-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 135995902) has the molecular formula C22H15F3N4O2 and a molecular weight of 424.38 g/mol. Its IUPAC name is 1-[4-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID135995902
Molecular FormulaC22H15F3N4O2
Molecular Weight424.38 g/mol
Exact Mass424.11
IUPAC Name1-[4-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(/N=C2\C(=O)Nc3ccccc32)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H15F3N4O2/c23-22(24,25)13-4-3-5-16(12-13)28-21(31)27-15-10-8-14(9-11-15)26-19-17-6-1-2-7-18(17)29-20(19)30/h1-12H,(H,26,29,30)(H2,27,28,31)
InChIKeyPNMMKQGSIKXODD-UHFFFAOYSA-N
XLogP5.42
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.38
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 135995902) is 1-[4-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(/N=C2\C(=O)Nc3ccccc32)cc1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[4-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is PNMMKQGSIKXODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O2/c23-22(24,25)13-4-3-5-16(12-13)28-21(31)27-15-10-8-14(9-11-15)26-19-17-6-1-2-7-18(17)29-20(19)30/h1-12H,(H,26,29,30)(H2,27,28,31).
What are the key properties of 1-[4-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 424.38 g/mol, XLogP of 5.42, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 135995902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).