1-[4-[(5-chloro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-fluorophenyl)urea

C21H14ClFN4O2 — CID 135995910

IUPAC1-[4-[(5-chloro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)Nc1ccc(/N=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIInChI=1S/C21H14ClFN4O2/c22-12-1-10-18-17(11-12)19(20(28)27-18)24-14-6-8-16(9-7-14)26-21(29)25-15-4-2-13(23)3-5-15/h1-11H,(H,24,27,28)(H2,25,26,29)
InChIKeyKRTVCRUXXBNZBC-UHFFFAOYSA-N
MW408.82 g/mol
LogP5.20
Rot. Bonds3

About 1-[4-[(5-chloro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-fluorophenyl)urea

1-[4-[(5-chloro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-fluorophenyl)urea (PubChem CID 135995910) has the molecular formula C21H14ClFN4O2 and a molecular weight of 408.82 g/mol. Its IUPAC name is 1-[4-[(5-chloro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[4-[(5-chloro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-fluorophenyl)urea
PubChem CID135995910
Molecular FormulaC21H14ClFN4O2
Molecular Weight408.82 g/mol
Exact Mass408.08
IUPAC Name1-[4-[(5-chloro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)Nc1ccc(/N=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIInChI=1S/C21H14ClFN4O2/c22-12-1-10-18-17(11-12)19(20(28)27-18)24-14-6-8-16(9-7-14)26-21(29)25-15-4-2-13(23)3-5-15/h1-11H,(H,24,27,28)(H2,25,26,29)
InChIKeyKRTVCRUXXBNZBC-UHFFFAOYSA-N
XLogP5.20
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.82
LogP ≤ 55.20
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-[(5-chloro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[4-[(5-chloro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-fluorophenyl)urea (CID 135995910) is 1-[4-[(5-chloro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[4-[(5-chloro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[4-[(5-chloro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-fluorophenyl)urea is O=C(Nc1ccc(F)cc1)Nc1ccc(/N=C2\C(=O)Nc3ccc(Cl)cc32)cc1.
What is the InChIKey of 1-[4-[(5-chloro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-fluorophenyl)urea?
The InChIKey is KRTVCRUXXBNZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN4O2/c22-12-1-10-18-17(11-12)19(20(28)27-18)24-14-6-8-16(9-7-14)26-21(29)25-15-4-2-13(23)3-5-15/h1-11H,(H,24,27,28)(H2,25,26,29).
What are the key properties of 1-[4-[(5-chloro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-fluorophenyl)urea?
1-[4-[(5-chloro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-fluorophenyl)urea has a molecular weight of 408.82 g/mol, XLogP of 5.20, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-chloro-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 135995910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).