N-[(E)-[[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]-phenylmethylidene]amino]-2-(tetrazol-1-yl)acetamide

C27H22F3N7O2 — CID 136503921

About N-[(E)-[[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]-phenylmethylidene]amino]-2-(tetrazol-1-yl)acetamide

N-[(E)-[[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]-phenylmethylidene]amino]-2-(tetrazol-1-yl)acetamide (PubChem CID 136503921) has the molecular formula C27H22F3N7O2 and a molecular weight of 533.51 g/mol. Its IUPAC name is N-[(E)-[[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]-phenylmethylidene]amino]-2-(tetrazol-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[(E)-[[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]-phenylmethylidene]amino]-2-(tetrazol-1-yl)acetamide
• PubChem CID: 136503921
• Molecular Formula: C27H22F3N7O2
• Molecular Weight: 533.51 g/mol
• Exact Mass: 533.18
• IUPAC Name: N-[(E)-[[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]-phenylmethylidene]amino]-2-(tetrazol-1-yl)acetamide
• SMILES: Cc1cc(C)cc(-n2c(O)c(/C(=N/NC(=O)Cn3cnnn3)c3ccccc3)c3ccc(C(F)(F)F)cc32)c1
• InChI: InChI=1S/C27H22F3N7O2/c1-16-10-17(2)12-20(11-16)37-22-13-19(27(28,29)30)8-9-21(22)24(26(37)39)25(18-6-4-3-5-7-18)33-32-23(38)14-36-15-31-34-35-36/h3-13,15,39H,14H2,1-2H3,(H,32,38)/b33-25+
• InChIKey: GKMBLZLLKOONBW-INKHBPHZSA-N
• XLogP: 4.53
• TPSA: 110.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.51
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]-phenylmethylidene]amino]-2-(tetrazol-1-yl)acetamide?

The IUPAC name of N-[(E)-[[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]-phenylmethylidene]amino]-2-(tetrazol-1-yl)acetamide (CID 136503921) is N-[(E)-[[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]-phenylmethylidene]amino]-2-(tetrazol-1-yl)acetamide.

What is the SMILES notation for N-[(E)-[[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]-phenylmethylidene]amino]-2-(tetrazol-1-yl)acetamide?

The canonical SMILES for N-[(E)-[[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]-phenylmethylidene]amino]-2-(tetrazol-1-yl)acetamide is Cc1cc(C)cc(-n2c(O)c(/C(=N/NC(=O)Cn3cnnn3)c3ccccc3)c3ccc(C(F)(F)F)cc32)c1.

What is the InChIKey of N-[(E)-[[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]-phenylmethylidene]amino]-2-(tetrazol-1-yl)acetamide?

The InChIKey is GKMBLZLLKOONBW-INKHBPHZSA-N. The full InChI is InChI=1S/C27H22F3N7O2/c1-16-10-17(2)12-20(11-16)37-22-13-19(27(28,29)30)8-9-21(22)24(26(37)39)25(18-6-4-3-5-7-18)33-32-23(38)14-36-15-31-34-35-36/h3-13,15,39H,14H2,1-2H3,(H,32,38)/b33-25+.

What are the key properties of N-[(E)-[[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]-phenylmethylidene]amino]-2-(tetrazol-1-yl)acetamide?

N-[(E)-[[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]-phenylmethylidene]amino]-2-(tetrazol-1-yl)acetamide has a molecular weight of 533.51 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[[1-(3,5-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]-phenylmethylidene]amino]-2-(tetrazol-1-yl)acetamide is sourced from PubChem (CID 136503921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).