3-[3-[[(3,4-dimethylbenzoyl)hydrazinylidene]methyl]-2-oxo-6-(trifluoromethyl)-3H-indol-1-yl]benzoic acid

C26H20F3N3O4 — CID 91019648

IUPAC3-[3-[[(3,4-dimethylbenzoyl)hydrazinylidene]methyl]-2-oxo-6-(trifluoromethyl)-3H-indol-1-yl]benzoic acid
SMILESCc1ccc(C(=O)NN=CC2C(=O)N(c3cccc(C(=O)O)c3)c3cc(C(F)(F)F)ccc32)cc1C
InChIInChI=1S/C26H20F3N3O4/c1-14-6-7-16(10-15(14)2)23(33)31-30-13-21-20-9-8-18(26(27,28)29)12-22(20)32(24(21)34)19-5-3-4-17(11-19)25(35)36/h3-13,21H,1-2H3,(H,31,33)(H,35,36)
InChIKeyMHWOSAWAZPKLGZ-UHFFFAOYSA-N
MW495.46 g/mol
LogP5.20
Rot. Bonds5

About 3-[3-[[(3,4-dimethylbenzoyl)hydrazinylidene]methyl]-2-oxo-6-(trifluoromethyl)-3H-indol-1-yl]benzoic acid

3-[3-[[(3,4-dimethylbenzoyl)hydrazinylidene]methyl]-2-oxo-6-(trifluoromethyl)-3H-indol-1-yl]benzoic acid (PubChem CID 91019648) has the molecular formula C26H20F3N3O4 and a molecular weight of 495.46 g/mol. Its IUPAC name is 3-[3-[[(3,4-dimethylbenzoyl)hydrazinylidene]methyl]-2-oxo-6-(trifluoromethyl)-3H-indol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-[[(3,4-dimethylbenzoyl)hydrazinylidene]methyl]-2-oxo-6-(trifluoromethyl)-3H-indol-1-yl]benzoic acid
PubChem CID91019648
Molecular FormulaC26H20F3N3O4
Molecular Weight495.46 g/mol
Exact Mass495.14
IUPAC Name3-[3-[[(3,4-dimethylbenzoyl)hydrazinylidene]methyl]-2-oxo-6-(trifluoromethyl)-3H-indol-1-yl]benzoic acid
SMILESCc1ccc(C(=O)NN=CC2C(=O)N(c3cccc(C(=O)O)c3)c3cc(C(F)(F)F)ccc32)cc1C
InChIInChI=1S/C26H20F3N3O4/c1-14-6-7-16(10-15(14)2)23(33)31-30-13-21-20-9-8-18(26(27,28)29)12-22(20)32(24(21)34)19-5-3-4-17(11-19)25(35)36/h3-13,21H,1-2H3,(H,31,33)(H,35,36)
InChIKeyMHWOSAWAZPKLGZ-UHFFFAOYSA-N
XLogP5.20
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.46
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[3-[[(3,4-dimethylbenzoyl)hydrazinylidene]methyl]-2-oxo-6-(trifluoromethyl)-3H-indol-1-yl]benzoic acid?
The IUPAC name of 3-[3-[[(3,4-dimethylbenzoyl)hydrazinylidene]methyl]-2-oxo-6-(trifluoromethyl)-3H-indol-1-yl]benzoic acid (CID 91019648) is 3-[3-[[(3,4-dimethylbenzoyl)hydrazinylidene]methyl]-2-oxo-6-(trifluoromethyl)-3H-indol-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-[[(3,4-dimethylbenzoyl)hydrazinylidene]methyl]-2-oxo-6-(trifluoromethyl)-3H-indol-1-yl]benzoic acid?
The canonical SMILES for 3-[3-[[(3,4-dimethylbenzoyl)hydrazinylidene]methyl]-2-oxo-6-(trifluoromethyl)-3H-indol-1-yl]benzoic acid is Cc1ccc(C(=O)NN=CC2C(=O)N(c3cccc(C(=O)O)c3)c3cc(C(F)(F)F)ccc32)cc1C.
What is the InChIKey of 3-[3-[[(3,4-dimethylbenzoyl)hydrazinylidene]methyl]-2-oxo-6-(trifluoromethyl)-3H-indol-1-yl]benzoic acid?
The InChIKey is MHWOSAWAZPKLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O4/c1-14-6-7-16(10-15(14)2)23(33)31-30-13-21-20-9-8-18(26(27,28)29)12-22(20)32(24(21)34)19-5-3-4-17(11-19)25(35)36/h3-13,21H,1-2H3,(H,31,33)(H,35,36).
What are the key properties of 3-[3-[[(3,4-dimethylbenzoyl)hydrazinylidene]methyl]-2-oxo-6-(trifluoromethyl)-3H-indol-1-yl]benzoic acid?
3-[3-[[(3,4-dimethylbenzoyl)hydrazinylidene]methyl]-2-oxo-6-(trifluoromethyl)-3H-indol-1-yl]benzoic acid has a molecular weight of 495.46 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(3,4-dimethylbenzoyl)hydrazinylidene]methyl]-2-oxo-6-(trifluoromethyl)-3H-indol-1-yl]benzoic acid is sourced from PubChem (CID 91019648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).