4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]benzamide

C24H17ClF3N5O4 — CID 155523855

About 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]benzamide

4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]benzamide (PubChem CID 155523855) has the molecular formula C24H17ClF3N5O4 and a molecular weight of 531.88 g/mol. Its IUPAC name is 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]benzamide.

Molecular Properties

• Compound Name: 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]benzamide
• PubChem CID: 155523855
• Molecular Formula: C24H17ClF3N5O4
• Molecular Weight: 531.88 g/mol
• Exact Mass: 531.09
• IUPAC Name: 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]benzamide
• SMILES: COc1ccc2[nH]c(O)c(/N=N/C(=O)c3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2c1
• InChI: InChI=1S/C24H17ClF3N5O4/c1-37-15-7-9-19-16(11-15)20(22(35)31-19)32-33-21(34)12-2-4-13(5-3-12)29-23(36)30-14-6-8-18(25)17(10-14)24(26,27)28/h2-11,31,35H,1H3,(H2,29,30,36)/b33-32+
• InChIKey: MAQBNAZUQQDJJG-ULIFNZDWSA-N
• XLogP: 7.12
• TPSA: 128.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.88
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]benzamide?

The IUPAC name of 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]benzamide (CID 155523855) is 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]benzamide.

What is the SMILES notation for 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]benzamide?

The canonical SMILES for 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]benzamide is COc1ccc2[nH]c(O)c(/N=N/C(=O)c3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2c1.

What is the InChIKey of 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]benzamide?

The InChIKey is MAQBNAZUQQDJJG-ULIFNZDWSA-N. The full InChI is InChI=1S/C24H17ClF3N5O4/c1-37-15-7-9-19-16(11-15)20(22(35)31-19)32-33-21(34)12-2-4-13(5-3-12)29-23(36)30-14-6-8-18(25)17(10-14)24(26,27)28/h2-11,31,35H,1H3,(H2,29,30,36)/b33-32+.

What are the key properties of 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]benzamide?

4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]benzamide has a molecular weight of 531.88 g/mol, XLogP of 7.12, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]benzamide is sourced from PubChem (CID 155523855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).