3-[2-hydroxy-3-[2-[2-oxo-1-[3-(trifluoromethyl)phenyl]-3H-indol-3-yl]hydrazinyl]phenyl]benzoic acid

C28H20F3N3O4 — CID 59720197

IUPAC3-[2-hydroxy-3-[2-[2-oxo-1-[3-(trifluoromethyl)phenyl]-3H-indol-3-yl]hydrazinyl]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(NNC3C(=O)N(c4cccc(C(F)(F)F)c4)c4ccccc43)c2O)c1
InChIInChI=1S/C28H20F3N3O4/c29-28(30,31)18-8-4-9-19(15-18)34-23-13-2-1-10-21(23)24(26(34)36)33-32-22-12-5-11-20(25(22)35)16-6-3-7-17(14-16)27(37)38/h1-15,24,32-33,35H,(H,37,38)
InChIKeyXZXWEIGKVYFHPS-UHFFFAOYSA-N
MW519.48 g/mol
LogP6.11
Rot. Bonds6

About 3-[2-hydroxy-3-[2-[2-oxo-1-[3-(trifluoromethyl)phenyl]-3H-indol-3-yl]hydrazinyl]phenyl]benzoic acid

3-[2-hydroxy-3-[2-[2-oxo-1-[3-(trifluoromethyl)phenyl]-3H-indol-3-yl]hydrazinyl]phenyl]benzoic acid (PubChem CID 59720197) has the molecular formula C28H20F3N3O4 and a molecular weight of 519.48 g/mol. Its IUPAC name is 3-[2-hydroxy-3-[2-[2-oxo-1-[3-(trifluoromethyl)phenyl]-3H-indol-3-yl]hydrazinyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[2-hydroxy-3-[2-[2-oxo-1-[3-(trifluoromethyl)phenyl]-3H-indol-3-yl]hydrazinyl]phenyl]benzoic acid
PubChem CID59720197
Molecular FormulaC28H20F3N3O4
Molecular Weight519.48 g/mol
Exact Mass519.14
IUPAC Name3-[2-hydroxy-3-[2-[2-oxo-1-[3-(trifluoromethyl)phenyl]-3H-indol-3-yl]hydrazinyl]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(NNC3C(=O)N(c4cccc(C(F)(F)F)c4)c4ccccc43)c2O)c1
InChIInChI=1S/C28H20F3N3O4/c29-28(30,31)18-8-4-9-19(15-18)34-23-13-2-1-10-21(23)24(26(34)36)33-32-22-12-5-11-20(25(22)35)16-6-3-7-17(14-16)27(37)38/h1-15,24,32-33,35H,(H,37,38)
InChIKeyXZXWEIGKVYFHPS-UHFFFAOYSA-N
XLogP6.11
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.48
LogP ≤ 56.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', '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-[2-hydroxy-3-[2-[2-oxo-1-[3-(trifluoromethyl)phenyl]-3H-indol-3-yl]hydrazinyl]phenyl]benzoic acid?
The IUPAC name of 3-[2-hydroxy-3-[2-[2-oxo-1-[3-(trifluoromethyl)phenyl]-3H-indol-3-yl]hydrazinyl]phenyl]benzoic acid (CID 59720197) is 3-[2-hydroxy-3-[2-[2-oxo-1-[3-(trifluoromethyl)phenyl]-3H-indol-3-yl]hydrazinyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[2-hydroxy-3-[2-[2-oxo-1-[3-(trifluoromethyl)phenyl]-3H-indol-3-yl]hydrazinyl]phenyl]benzoic acid?
The canonical SMILES for 3-[2-hydroxy-3-[2-[2-oxo-1-[3-(trifluoromethyl)phenyl]-3H-indol-3-yl]hydrazinyl]phenyl]benzoic acid is O=C(O)c1cccc(-c2cccc(NNC3C(=O)N(c4cccc(C(F)(F)F)c4)c4ccccc43)c2O)c1.
What is the InChIKey of 3-[2-hydroxy-3-[2-[2-oxo-1-[3-(trifluoromethyl)phenyl]-3H-indol-3-yl]hydrazinyl]phenyl]benzoic acid?
The InChIKey is XZXWEIGKVYFHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F3N3O4/c29-28(30,31)18-8-4-9-19(15-18)34-23-13-2-1-10-21(23)24(26(34)36)33-32-22-12-5-11-20(25(22)35)16-6-3-7-17(14-16)27(37)38/h1-15,24,32-33,35H,(H,37,38).
What are the key properties of 3-[2-hydroxy-3-[2-[2-oxo-1-[3-(trifluoromethyl)phenyl]-3H-indol-3-yl]hydrazinyl]phenyl]benzoic acid?
3-[2-hydroxy-3-[2-[2-oxo-1-[3-(trifluoromethyl)phenyl]-3H-indol-3-yl]hydrazinyl]phenyl]benzoic acid has a molecular weight of 519.48 g/mol, XLogP of 6.11, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-[2-[2-oxo-1-[3-(trifluoromethyl)phenyl]-3H-indol-3-yl]hydrazinyl]phenyl]benzoic acid is sourced from PubChem (CID 59720197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).