3-[[4-[1-(6,7-difluoro-1H-indol-3-yl)-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid

C30H27F5N2O4 — CID 24937539

About 3-[[4-[1-(6,7-difluoro-1H-indol-3-yl)-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid

3-[[4-[1-(6,7-difluoro-1H-indol-3-yl)-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid (PubChem CID 24937539) has the molecular formula C30H27F5N2O4 and a molecular weight of 574.55 g/mol. Its IUPAC name is 3-[[4-[1-(6,7-difluoro-1H-indol-3-yl)-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[1-(6,7-difluoro-1H-indol-3-yl)-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid
• PubChem CID: 24937539
• Molecular Formula: C30H27F5N2O4
• Molecular Weight: 574.55 g/mol
• Exact Mass: 574.19
• IUPAC Name: 3-[[4-[1-(6,7-difluoro-1H-indol-3-yl)-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid
• SMILES: CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(OC(F)(F)F)cc1)c1c[nH]c2c(F)c(F)ccc12
• InChI: InChI=1S/C30H27F5N2O4/c1-2-3-21(17-4-6-19(7-5-17)29(40)36-15-14-25(38)39)26(18-8-10-20(11-9-18)41-30(33,34)35)23-16-37-28-22(23)12-13-24(31)27(28)32/h4-13,16,21,26,37H,2-3,14-15H2,1H3,(H,36,40)(H,38,39)
• InChIKey: HBFXUNLTJUKYLJ-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 91.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.55
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-(6,7-difluoro-1H-indol-3-yl)-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[1-(6,7-difluoro-1H-indol-3-yl)-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid (CID 24937539) is 3-[[4-[1-(6,7-difluoro-1H-indol-3-yl)-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[1-(6,7-difluoro-1H-indol-3-yl)-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[1-(6,7-difluoro-1H-indol-3-yl)-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid is CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(OC(F)(F)F)cc1)c1c[nH]c2c(F)c(F)ccc12.

What is the InChIKey of 3-[[4-[1-(6,7-difluoro-1H-indol-3-yl)-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid?

The InChIKey is HBFXUNLTJUKYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F5N2O4/c1-2-3-21(17-4-6-19(7-5-17)29(40)36-15-14-25(38)39)26(18-8-10-20(11-9-18)41-30(33,34)35)23-16-37-28-22(23)12-13-24(31)27(28)32/h4-13,16,21,26,37H,2-3,14-15H2,1H3,(H,36,40)(H,38,39).

What are the key properties of 3-[[4-[1-(6,7-difluoro-1H-indol-3-yl)-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid?

3-[[4-[1-(6,7-difluoro-1H-indol-3-yl)-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid has a molecular weight of 574.55 g/mol, XLogP of 7.26, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-(6,7-difluoro-1H-indol-3-yl)-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 24937539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).