3-[4-(5-aminoindol-1-yl)-3-fluorophenyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxyurea

C22H15ClF4N4O2 — CID 23154932

IUPAC3-[4-(5-aminoindol-1-yl)-3-fluorophenyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxyurea
SMILESNc1ccc2c(ccn2-c2ccc(NC(=O)N(O)c3ccc(Cl)c(C(F)(F)F)c3)cc2F)c1
InChIInChI=1S/C22H15ClF4N4O2/c23-17-4-3-15(11-16(17)22(25,26)27)31(33)21(32)29-14-2-6-20(18(24)10-14)30-8-7-12-9-13(28)1-5-19(12)30/h1-11,33H,28H2,(H,29,32)
InChIKeyPRVQCFAIWAZNDK-UHFFFAOYSA-N
MW478.83 g/mol
LogP6.45
Rot. Bonds3

About 3-[4-(5-aminoindol-1-yl)-3-fluorophenyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxyurea

3-[4-(5-aminoindol-1-yl)-3-fluorophenyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxyurea (PubChem CID 23154932) has the molecular formula C22H15ClF4N4O2 and a molecular weight of 478.83 g/mol. Its IUPAC name is 3-[4-(5-aminoindol-1-yl)-3-fluorophenyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxyurea.

Molecular Properties

Compound Name3-[4-(5-aminoindol-1-yl)-3-fluorophenyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxyurea
PubChem CID23154932
Molecular FormulaC22H15ClF4N4O2
Molecular Weight478.83 g/mol
Exact Mass478.08
IUPAC Name3-[4-(5-aminoindol-1-yl)-3-fluorophenyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxyurea
SMILESNc1ccc2c(ccn2-c2ccc(NC(=O)N(O)c3ccc(Cl)c(C(F)(F)F)c3)cc2F)c1
InChIInChI=1S/C22H15ClF4N4O2/c23-17-4-3-15(11-16(17)22(25,26)27)31(33)21(32)29-14-2-6-20(18(24)10-14)30-8-7-12-9-13(28)1-5-19(12)30/h1-11,33H,28H2,(H,29,32)
InChIKeyPRVQCFAIWAZNDK-UHFFFAOYSA-N
XLogP6.45
TPSA83.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.83
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-aminoindol-1-yl)-3-fluorophenyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxyurea?
The IUPAC name of 3-[4-(5-aminoindol-1-yl)-3-fluorophenyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxyurea (CID 23154932) is 3-[4-(5-aminoindol-1-yl)-3-fluorophenyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxyurea.
What is the SMILES notation for 3-[4-(5-aminoindol-1-yl)-3-fluorophenyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxyurea?
The canonical SMILES for 3-[4-(5-aminoindol-1-yl)-3-fluorophenyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxyurea is Nc1ccc2c(ccn2-c2ccc(NC(=O)N(O)c3ccc(Cl)c(C(F)(F)F)c3)cc2F)c1.
What is the InChIKey of 3-[4-(5-aminoindol-1-yl)-3-fluorophenyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxyurea?
The InChIKey is PRVQCFAIWAZNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF4N4O2/c23-17-4-3-15(11-16(17)22(25,26)27)31(33)21(32)29-14-2-6-20(18(24)10-14)30-8-7-12-9-13(28)1-5-19(12)30/h1-11,33H,28H2,(H,29,32).
What are the key properties of 3-[4-(5-aminoindol-1-yl)-3-fluorophenyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxyurea?
3-[4-(5-aminoindol-1-yl)-3-fluorophenyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxyurea has a molecular weight of 478.83 g/mol, XLogP of 6.45, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-aminoindol-1-yl)-3-fluorophenyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxyurea is sourced from PubChem (CID 23154932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).