3-chloro-4-hydroxy-N-[(E)-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-5-yl]methylideneamino]benzamide

C24H17ClF3N3O3 — CID 11113699

IUPAC3-chloro-4-hydroxy-N-[(E)-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-5-yl]methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc2c(ccn2Cc2ccc(OC(F)(F)F)cc2)c1)c1ccc(O)c(Cl)c1
InChIInChI=1S/C24H17ClF3N3O3/c25-20-12-18(4-8-22(20)32)23(33)30-29-13-16-3-7-21-17(11-16)9-10-31(21)14-15-1-5-19(6-2-15)34-24(26,27)28/h1-13,32H,14H2,(H,30,33)/b29-13+
InChIKeySEOUCVXDVSSFGI-VFLNYLIXSA-N
MW487.87 g/mol
LogP5.71
Rot. Bonds6

About 3-chloro-4-hydroxy-N-[(E)-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-5-yl]methylideneamino]benzamide

3-chloro-4-hydroxy-N-[(E)-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-5-yl]methylideneamino]benzamide (PubChem CID 11113699) has the molecular formula C24H17ClF3N3O3 and a molecular weight of 487.87 g/mol. Its IUPAC name is 3-chloro-4-hydroxy-N-[(E)-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-5-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-chloro-4-hydroxy-N-[(E)-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-5-yl]methylideneamino]benzamide
PubChem CID11113699
Molecular FormulaC24H17ClF3N3O3
Molecular Weight487.87 g/mol
Exact Mass487.09
IUPAC Name3-chloro-4-hydroxy-N-[(E)-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-5-yl]methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc2c(ccn2Cc2ccc(OC(F)(F)F)cc2)c1)c1ccc(O)c(Cl)c1
InChIInChI=1S/C24H17ClF3N3O3/c25-20-12-18(4-8-22(20)32)23(33)30-29-13-16-3-7-21-17(11-16)9-10-31(21)14-15-1-5-19(6-2-15)34-24(26,27)28/h1-13,32H,14H2,(H,30,33)/b29-13+
InChIKeySEOUCVXDVSSFGI-VFLNYLIXSA-N
XLogP5.71
TPSA75.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.87
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[4-(trifluoromethoxy)phenyl]methyl]indol-5-yl]methylideneamino]benzamide?
The IUPAC name of 3-chloro-4-hydroxy-N-[(E)-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-5-yl]methylideneamino]benzamide (CID 11113699) is 3-chloro-4-hydroxy-N-[(E)-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-5-yl]methylideneamino]benzamide.
What is the SMILES notation for 3-chloro-4-hydroxy-N-[(E)-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-5-yl]methylideneamino]benzamide?
The canonical SMILES for 3-chloro-4-hydroxy-N-[(E)-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-5-yl]methylideneamino]benzamide is O=C(N/N=C/c1ccc2c(ccn2Cc2ccc(OC(F)(F)F)cc2)c1)c1ccc(O)c(Cl)c1.
What is the InChIKey of 3-chloro-4-hydroxy-N-[(E)-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-5-yl]methylideneamino]benzamide?
The InChIKey is SEOUCVXDVSSFGI-VFLNYLIXSA-N. The full InChI is InChI=1S/C24H17ClF3N3O3/c25-20-12-18(4-8-22(20)32)23(33)30-29-13-16-3-7-21-17(11-16)9-10-31(21)14-15-1-5-19(6-2-15)34-24(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-[[4-(trifluoromethoxy)phenyl]methyl]indol-5-yl]methylideneamino]benzamide?
3-chloro-4-hydroxy-N-[(E)-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-5-yl]methylideneamino]benzamide has a molecular weight of 487.87 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-hydroxy-N-[(E)-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-5-yl]methylideneamino]benzamide is sourced from PubChem (CID 11113699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).