1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-indol-1-ylphenyl)urea

C22H15ClF3N3O — CID 23154936

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-indol-1-ylphenyl)urea
SMILESO=C(Nc1ccc(-n2ccc3ccccc32)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H15ClF3N3O/c23-19-10-7-16(13-18(19)22(24,25)26)28-21(30)27-15-5-8-17(9-6-15)29-12-11-14-3-1-2-4-20(14)29/h1-13H,(H2,27,28,30)
InChIKeyBIEPVVLLNGFPCA-UHFFFAOYSA-N
MW429.83 g/mol
LogP6.95
Rot. Bonds3

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-indol-1-ylphenyl)urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-indol-1-ylphenyl)urea (PubChem CID 23154936) has the molecular formula C22H15ClF3N3O and a molecular weight of 429.83 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-indol-1-ylphenyl)urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-indol-1-ylphenyl)urea
PubChem CID23154936
Molecular FormulaC22H15ClF3N3O
Molecular Weight429.83 g/mol
Exact Mass429.09
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-indol-1-ylphenyl)urea
SMILESO=C(Nc1ccc(-n2ccc3ccccc32)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H15ClF3N3O/c23-19-10-7-16(13-18(19)22(24,25)26)28-21(30)27-15-5-8-17(9-6-15)29-12-11-14-3-1-2-4-20(14)29/h1-13H,(H2,27,28,30)
InChIKeyBIEPVVLLNGFPCA-UHFFFAOYSA-N
XLogP6.95
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.83
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-indol-1-ylphenyl)urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-indol-1-ylphenyl)urea (CID 23154936) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-indol-1-ylphenyl)urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-indol-1-ylphenyl)urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-indol-1-ylphenyl)urea is O=C(Nc1ccc(-n2ccc3ccccc32)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-indol-1-ylphenyl)urea?
The InChIKey is BIEPVVLLNGFPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N3O/c23-19-10-7-16(13-18(19)22(24,25)26)28-21(30)27-15-5-8-17(9-6-15)29-12-11-14-3-1-2-4-20(14)29/h1-13H,(H2,27,28,30).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-indol-1-ylphenyl)urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-indol-1-ylphenyl)urea has a molecular weight of 429.83 g/mol, XLogP of 6.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-indol-1-ylphenyl)urea is sourced from PubChem (CID 23154936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).