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

C22H16ClF3N4O2 — CID 23154949

IUPAC3-[4-(4-aminoindol-1-yl)phenyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxyurea
SMILESNc1cccc2c1ccn2-c1ccc(NC(=O)N(O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H16ClF3N4O2/c23-18-9-8-15(12-17(18)22(24,25)26)30(32)21(31)28-13-4-6-14(7-5-13)29-11-10-16-19(27)2-1-3-20(16)29/h1-12,32H,27H2,(H,28,31)
InChIKeyHILVPVBLGOAPPD-UHFFFAOYSA-N
MW460.84 g/mol
LogP6.31
Rot. Bonds3

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

3-[4-(4-aminoindol-1-yl)phenyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxyurea (PubChem CID 23154949) has the molecular formula C22H16ClF3N4O2 and a molecular weight of 460.84 g/mol. Its IUPAC name is 3-[4-(4-aminoindol-1-yl)phenyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxyurea.

Molecular Properties

Compound Name3-[4-(4-aminoindol-1-yl)phenyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxyurea
PubChem CID23154949
Molecular FormulaC22H16ClF3N4O2
Molecular Weight460.84 g/mol
Exact Mass460.09
IUPAC Name3-[4-(4-aminoindol-1-yl)phenyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxyurea
SMILESNc1cccc2c1ccn2-c1ccc(NC(=O)N(O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H16ClF3N4O2/c23-18-9-8-15(12-17(18)22(24,25)26)30(32)21(31)28-13-4-6-14(7-5-13)29-11-10-16-19(27)2-1-3-20(16)29/h1-12,32H,27H2,(H,28,31)
InChIKeyHILVPVBLGOAPPD-UHFFFAOYSA-N
XLogP6.31
TPSA83.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.84
LogP ≤ 56.31
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-(4-aminoindol-1-yl)phenyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxyurea?
The IUPAC name of 3-[4-(4-aminoindol-1-yl)phenyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxyurea (CID 23154949) is 3-[4-(4-aminoindol-1-yl)phenyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxyurea.
What is the SMILES notation for 3-[4-(4-aminoindol-1-yl)phenyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxyurea?
The canonical SMILES for 3-[4-(4-aminoindol-1-yl)phenyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxyurea is Nc1cccc2c1ccn2-c1ccc(NC(=O)N(O)c2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 3-[4-(4-aminoindol-1-yl)phenyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxyurea?
The InChIKey is HILVPVBLGOAPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N4O2/c23-18-9-8-15(12-17(18)22(24,25)26)30(32)21(31)28-13-4-6-14(7-5-13)29-11-10-16-19(27)2-1-3-20(16)29/h1-12,32H,27H2,(H,28,31).
What are the key properties of 3-[4-(4-aminoindol-1-yl)phenyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxyurea?
3-[4-(4-aminoindol-1-yl)phenyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxyurea has a molecular weight of 460.84 g/mol, XLogP of 6.31, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-aminoindol-1-yl)phenyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxyurea is sourced from PubChem (CID 23154949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).