3-phenyl-2-[[2-[[7-(trifluoromethyl)-1H-indole-2-carbonyl]amino]benzoyl]amino]propanoic acid

C26H20F3N3O4 — CID 45482492

IUPAC3-phenyl-2-[[2-[[7-(trifluoromethyl)-1H-indole-2-carbonyl]amino]benzoyl]amino]propanoic acid
SMILESO=C(Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O)c1cc2cccc(C(F)(F)F)c2[nH]1
InChIInChI=1S/C26H20F3N3O4/c27-26(28,29)18-11-6-9-16-14-20(30-22(16)18)24(34)31-19-12-5-4-10-17(19)23(33)32-21(25(35)36)13-15-7-2-1-3-8-15/h1-12,14,21,30H,13H2,(H,31,34)(H,32,33)(H,35,36)
InChIKeyNQABWEOIKUNDIT-UHFFFAOYSA-N
MW495.46 g/mol
LogP4.86
Rot. Bonds7

About 3-phenyl-2-[[2-[[7-(trifluoromethyl)-1H-indole-2-carbonyl]amino]benzoyl]amino]propanoic acid

3-phenyl-2-[[2-[[7-(trifluoromethyl)-1H-indole-2-carbonyl]amino]benzoyl]amino]propanoic acid (PubChem CID 45482492) has the molecular formula C26H20F3N3O4 and a molecular weight of 495.46 g/mol. Its IUPAC name is 3-phenyl-2-[[2-[[7-(trifluoromethyl)-1H-indole-2-carbonyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-phenyl-2-[[2-[[7-(trifluoromethyl)-1H-indole-2-carbonyl]amino]benzoyl]amino]propanoic acid
PubChem CID45482492
Molecular FormulaC26H20F3N3O4
Molecular Weight495.46 g/mol
Exact Mass495.14
IUPAC Name3-phenyl-2-[[2-[[7-(trifluoromethyl)-1H-indole-2-carbonyl]amino]benzoyl]amino]propanoic acid
SMILESO=C(Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O)c1cc2cccc(C(F)(F)F)c2[nH]1
InChIInChI=1S/C26H20F3N3O4/c27-26(28,29)18-11-6-9-16-14-20(30-22(16)18)24(34)31-19-12-5-4-10-17(19)23(33)32-21(25(35)36)13-15-7-2-1-3-8-15/h1-12,14,21,30H,13H2,(H,31,34)(H,32,33)(H,35,36)
InChIKeyNQABWEOIKUNDIT-UHFFFAOYSA-N
XLogP4.86
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.46
LogP ≤ 54.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[[2-[[7-(trifluoromethyl)-1H-indole-2-carbonyl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-phenyl-2-[[2-[[7-(trifluoromethyl)-1H-indole-2-carbonyl]amino]benzoyl]amino]propanoic acid (CID 45482492) is 3-phenyl-2-[[2-[[7-(trifluoromethyl)-1H-indole-2-carbonyl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-phenyl-2-[[2-[[7-(trifluoromethyl)-1H-indole-2-carbonyl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-phenyl-2-[[2-[[7-(trifluoromethyl)-1H-indole-2-carbonyl]amino]benzoyl]amino]propanoic acid is O=C(Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O)c1cc2cccc(C(F)(F)F)c2[nH]1.
What is the InChIKey of 3-phenyl-2-[[2-[[7-(trifluoromethyl)-1H-indole-2-carbonyl]amino]benzoyl]amino]propanoic acid?
The InChIKey is NQABWEOIKUNDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O4/c27-26(28,29)18-11-6-9-16-14-20(30-22(16)18)24(34)31-19-12-5-4-10-17(19)23(33)32-21(25(35)36)13-15-7-2-1-3-8-15/h1-12,14,21,30H,13H2,(H,31,34)(H,32,33)(H,35,36).
What are the key properties of 3-phenyl-2-[[2-[[7-(trifluoromethyl)-1H-indole-2-carbonyl]amino]benzoyl]amino]propanoic acid?
3-phenyl-2-[[2-[[7-(trifluoromethyl)-1H-indole-2-carbonyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 495.46 g/mol, XLogP of 4.86, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[[2-[[7-(trifluoromethyl)-1H-indole-2-carbonyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 45482492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).