3-[[4-[1-(4-methoxyphenyl)-1-[5-(trifluoromethoxy)-1H-indol-3-yl]pentan-2-yl]benzoyl]amino]propanoic acid

C31H31F3N2O5 — CID 24937534

About 3-[[4-[1-(4-methoxyphenyl)-1-[5-(trifluoromethoxy)-1H-indol-3-yl]pentan-2-yl]benzoyl]amino]propanoic acid

3-[[4-[1-(4-methoxyphenyl)-1-[5-(trifluoromethoxy)-1H-indol-3-yl]pentan-2-yl]benzoyl]amino]propanoic acid (PubChem CID 24937534) has the molecular formula C31H31F3N2O5 and a molecular weight of 568.59 g/mol. Its IUPAC name is 3-[[4-[1-(4-methoxyphenyl)-1-[5-(trifluoromethoxy)-1H-indol-3-yl]pentan-2-yl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[1-(4-methoxyphenyl)-1-[5-(trifluoromethoxy)-1H-indol-3-yl]pentan-2-yl]benzoyl]amino]propanoic acid
• PubChem CID: 24937534
• Molecular Formula: C31H31F3N2O5
• Molecular Weight: 568.59 g/mol
• Exact Mass: 568.22
• IUPAC Name: 3-[[4-[1-(4-methoxyphenyl)-1-[5-(trifluoromethoxy)-1H-indol-3-yl]pentan-2-yl]benzoyl]amino]propanoic acid
• SMILES: CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(OC)cc1)c1c[nH]c2ccc(OC(F)(F)F)cc12
• InChI: InChI=1S/C31H31F3N2O5/c1-3-4-24(19-5-7-21(8-6-19)30(39)35-16-15-28(37)38)29(20-9-11-22(40-2)12-10-20)26-18-36-27-14-13-23(17-25(26)27)41-31(32,33)34/h5-14,17-18,24,29,36H,3-4,15-16H2,1-2H3,(H,35,39)(H,37,38)
• InChIKey: SZDMAYWKQSOISU-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 100.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.59
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-(4-methoxyphenyl)-1-[5-(trifluoromethoxy)-1H-indol-3-yl]pentan-2-yl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[1-(4-methoxyphenyl)-1-[5-(trifluoromethoxy)-1H-indol-3-yl]pentan-2-yl]benzoyl]amino]propanoic acid (CID 24937534) is 3-[[4-[1-(4-methoxyphenyl)-1-[5-(trifluoromethoxy)-1H-indol-3-yl]pentan-2-yl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[1-(4-methoxyphenyl)-1-[5-(trifluoromethoxy)-1H-indol-3-yl]pentan-2-yl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[1-(4-methoxyphenyl)-1-[5-(trifluoromethoxy)-1H-indol-3-yl]pentan-2-yl]benzoyl]amino]propanoic acid is CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(OC)cc1)c1c[nH]c2ccc(OC(F)(F)F)cc12.

What is the InChIKey of 3-[[4-[1-(4-methoxyphenyl)-1-[5-(trifluoromethoxy)-1H-indol-3-yl]pentan-2-yl]benzoyl]amino]propanoic acid?

The InChIKey is SZDMAYWKQSOISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N2O5/c1-3-4-24(19-5-7-21(8-6-19)30(39)35-16-15-28(37)38)29(20-9-11-22(40-2)12-10-20)26-18-36-27-14-13-23(17-25(26)27)41-31(32,33)34/h5-14,17-18,24,29,36H,3-4,15-16H2,1-2H3,(H,35,39)(H,37,38).

What are the key properties of 3-[[4-[1-(4-methoxyphenyl)-1-[5-(trifluoromethoxy)-1H-indol-3-yl]pentan-2-yl]benzoyl]amino]propanoic acid?

3-[[4-[1-(4-methoxyphenyl)-1-[5-(trifluoromethoxy)-1H-indol-3-yl]pentan-2-yl]benzoyl]amino]propanoic acid has a molecular weight of 568.59 g/mol, XLogP of 7.00, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-(4-methoxyphenyl)-1-[5-(trifluoromethoxy)-1H-indol-3-yl]pentan-2-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 24937534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).