3-[[3-[[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]methyl]indol-1-yl]methyl]benzoic acid

C24H17F3N4O4 — CID 170921010

IUPAC3-[[3-[[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]methyl]indol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2cc(C/N=N/c3ccc(C(F)(F)F)cc3[N+](=O)[O-])c3ccccc32)c1
InChIInChI=1S/C24H17F3N4O4/c25-24(26,27)18-8-9-20(22(11-18)31(34)35)29-28-12-17-14-30(21-7-2-1-6-19(17)21)13-15-4-3-5-16(10-15)23(32)33/h1-11,14H,12-13H2,(H,32,33)/b29-28+
InChIKeyONZHIAFOJBHVLS-ZQHSETAFSA-N
MW482.42 g/mol
LogP6.60
Rot. Bonds7

About 3-[[3-[[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]methyl]indol-1-yl]methyl]benzoic acid

3-[[3-[[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]methyl]indol-1-yl]methyl]benzoic acid (PubChem CID 170921010) has the molecular formula C24H17F3N4O4 and a molecular weight of 482.42 g/mol. Its IUPAC name is 3-[[3-[[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]methyl]indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-[[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]methyl]indol-1-yl]methyl]benzoic acid
PubChem CID170921010
Molecular FormulaC24H17F3N4O4
Molecular Weight482.42 g/mol
Exact Mass482.12
IUPAC Name3-[[3-[[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]methyl]indol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2cc(C/N=N/c3ccc(C(F)(F)F)cc3[N+](=O)[O-])c3ccccc32)c1
InChIInChI=1S/C24H17F3N4O4/c25-24(26,27)18-8-9-20(22(11-18)31(34)35)29-28-12-17-14-30(21-7-2-1-6-19(17)21)13-15-4-3-5-16(10-15)23(32)33/h1-11,14H,12-13H2,(H,32,33)/b29-28+
InChIKeyONZHIAFOJBHVLS-ZQHSETAFSA-N
XLogP6.60
TPSA110.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.42
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]methyl]indol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[3-[[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]methyl]indol-1-yl]methyl]benzoic acid (CID 170921010) is 3-[[3-[[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]methyl]indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-[[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]methyl]indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[3-[[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]methyl]indol-1-yl]methyl]benzoic acid is O=C(O)c1cccc(Cn2cc(C/N=N/c3ccc(C(F)(F)F)cc3[N+](=O)[O-])c3ccccc32)c1.
What is the InChIKey of 3-[[3-[[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]methyl]indol-1-yl]methyl]benzoic acid?
The InChIKey is ONZHIAFOJBHVLS-ZQHSETAFSA-N. The full InChI is InChI=1S/C24H17F3N4O4/c25-24(26,27)18-8-9-20(22(11-18)31(34)35)29-28-12-17-14-30(21-7-2-1-6-19(17)21)13-15-4-3-5-16(10-15)23(32)33/h1-11,14H,12-13H2,(H,32,33)/b29-28+.
What are the key properties of 3-[[3-[[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]methyl]indol-1-yl]methyl]benzoic acid?
3-[[3-[[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]methyl]indol-1-yl]methyl]benzoic acid has a molecular weight of 482.42 g/mol, XLogP of 6.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]methyl]indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 170921010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).