3-chloro-4-hydroxy-N-[(E)-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-4-yl]methylideneamino]benzamide

C24H17ClF3N3O2 — CID 25022641

IUPAC3-chloro-4-hydroxy-N-[(E)-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-4-yl]methylideneamino]benzamide
SMILESO=C(N/N=C/c1cccc2c1ccn2Cc1cccc(C(F)(F)F)c1)c1ccc(O)c(Cl)c1
InChIInChI=1S/C24H17ClF3N3O2/c25-20-12-16(7-8-22(20)32)23(33)30-29-13-17-4-2-6-21-19(17)9-10-31(21)14-15-3-1-5-18(11-15)24(26,27)28/h1-13,32H,14H2,(H,30,33)/b29-13+
InChIKeyZNEXIGLGMWGMLN-VFLNYLIXSA-N
MW471.87 g/mol
LogP5.83
Rot. Bonds5

About 3-chloro-4-hydroxy-N-[(E)-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-4-yl]methylideneamino]benzamide

3-chloro-4-hydroxy-N-[(E)-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-4-yl]methylideneamino]benzamide (PubChem CID 25022641) has the molecular formula C24H17ClF3N3O2 and a molecular weight of 471.87 g/mol. Its IUPAC name is 3-chloro-4-hydroxy-N-[(E)-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-4-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-chloro-4-hydroxy-N-[(E)-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-4-yl]methylideneamino]benzamide
PubChem CID25022641
Molecular FormulaC24H17ClF3N3O2
Molecular Weight471.87 g/mol
Exact Mass471.10
IUPAC Name3-chloro-4-hydroxy-N-[(E)-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-4-yl]methylideneamino]benzamide
SMILESO=C(N/N=C/c1cccc2c1ccn2Cc1cccc(C(F)(F)F)c1)c1ccc(O)c(Cl)c1
InChIInChI=1S/C24H17ClF3N3O2/c25-20-12-16(7-8-22(20)32)23(33)30-29-13-17-4-2-6-21-19(17)9-10-31(21)14-15-3-1-5-18(11-15)24(26,27)28/h1-13,32H,14H2,(H,30,33)/b29-13+
InChIKeyZNEXIGLGMWGMLN-VFLNYLIXSA-N
XLogP5.83
TPSA66.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.87
LogP ≤ 55.83
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-chloro-4-hydroxy-N-[(E)-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-4-yl]methylideneamino]benzamide?
The IUPAC name of 3-chloro-4-hydroxy-N-[(E)-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-4-yl]methylideneamino]benzamide (CID 25022641) is 3-chloro-4-hydroxy-N-[(E)-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-4-yl]methylideneamino]benzamide.
What is the SMILES notation for 3-chloro-4-hydroxy-N-[(E)-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-4-yl]methylideneamino]benzamide?
The canonical SMILES for 3-chloro-4-hydroxy-N-[(E)-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-4-yl]methylideneamino]benzamide is O=C(N/N=C/c1cccc2c1ccn2Cc1cccc(C(F)(F)F)c1)c1ccc(O)c(Cl)c1.
What is the InChIKey of 3-chloro-4-hydroxy-N-[(E)-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-4-yl]methylideneamino]benzamide?
The InChIKey is ZNEXIGLGMWGMLN-VFLNYLIXSA-N. The full InChI is InChI=1S/C24H17ClF3N3O2/c25-20-12-16(7-8-22(20)32)23(33)30-29-13-17-4-2-6-21-19(17)9-10-31(21)14-15-3-1-5-18(11-15)24(26,27)28/h1-13,32H,14H2,(H,30,33)/b29-13+.
What are the key properties of 3-chloro-4-hydroxy-N-[(E)-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-4-yl]methylideneamino]benzamide?
3-chloro-4-hydroxy-N-[(E)-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-4-yl]methylideneamino]benzamide has a molecular weight of 471.87 g/mol, XLogP of 5.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-hydroxy-N-[(E)-[1-[[3-(trifluoromethyl)phenyl]methyl]indol-4-yl]methylideneamino]benzamide is sourced from PubChem (CID 25022641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).