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

C22H17Cl2F3N4O2 — CID 23154948

IUPAC3-[4-(4-aminoindol-1-yl)phenyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxyurea;hydrochloride
SMILESCl.Nc1cccc2c1ccn2-c1ccc(NC(=O)N(O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H16ClF3N4O2.ClH/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);1H
InChIKeyBKSQURUKTYCYDF-UHFFFAOYSA-N
MW497.30 g/mol
LogP6.73
Rot. Bonds3

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

3-[4-(4-aminoindol-1-yl)phenyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxyurea;hydrochloride (PubChem CID 23154948) has the molecular formula C22H17Cl2F3N4O2 and a molecular weight of 497.30 g/mol. Its IUPAC name is 3-[4-(4-aminoindol-1-yl)phenyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxyurea;hydrochloride.

Molecular Properties

Compound Name3-[4-(4-aminoindol-1-yl)phenyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxyurea;hydrochloride
PubChem CID23154948
Molecular FormulaC22H17Cl2F3N4O2
Molecular Weight497.30 g/mol
Exact Mass496.07
IUPAC Name3-[4-(4-aminoindol-1-yl)phenyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxyurea;hydrochloride
SMILESCl.Nc1cccc2c1ccn2-c1ccc(NC(=O)N(O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H16ClF3N4O2.ClH/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);1H
InChIKeyBKSQURUKTYCYDF-UHFFFAOYSA-N
XLogP6.73
TPSA83.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.30
LogP ≤ 56.73
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;hydrochloride?
The IUPAC name of 3-[4-(4-aminoindol-1-yl)phenyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxyurea;hydrochloride (CID 23154948) is 3-[4-(4-aminoindol-1-yl)phenyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxyurea;hydrochloride.
What is the SMILES notation for 3-[4-(4-aminoindol-1-yl)phenyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxyurea;hydrochloride?
The canonical SMILES for 3-[4-(4-aminoindol-1-yl)phenyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxyurea;hydrochloride is Cl.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;hydrochloride?
The InChIKey is BKSQURUKTYCYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N4O2.ClH/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);1H.
What are the key properties of 3-[4-(4-aminoindol-1-yl)phenyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxyurea;hydrochloride?
3-[4-(4-aminoindol-1-yl)phenyl]-1-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxyurea;hydrochloride has a molecular weight of 497.30 g/mol, XLogP of 6.73, 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;hydrochloride is sourced from PubChem (CID 23154948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).