3-[[4-[3-methyl-1-[5-[2-methyl-4-(trifluoromethyl)phenyl]indol-1-yl]butyl]benzoyl]amino]propanoic acid

C31H31F3N2O3 — CID 134304822

About 3-[[4-[3-methyl-1-[5-[2-methyl-4-(trifluoromethyl)phenyl]indol-1-yl]butyl]benzoyl]amino]propanoic acid

3-[[4-[3-methyl-1-[5-[2-methyl-4-(trifluoromethyl)phenyl]indol-1-yl]butyl]benzoyl]amino]propanoic acid (PubChem CID 134304822) has the molecular formula C31H31F3N2O3 and a molecular weight of 536.59 g/mol. Its IUPAC name is 3-[[4-[3-methyl-1-[5-[2-methyl-4-(trifluoromethyl)phenyl]indol-1-yl]butyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[3-methyl-1-[5-[2-methyl-4-(trifluoromethyl)phenyl]indol-1-yl]butyl]benzoyl]amino]propanoic acid
• PubChem CID: 134304822
• Molecular Formula: C31H31F3N2O3
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.23
• IUPAC Name: 3-[[4-[3-methyl-1-[5-[2-methyl-4-(trifluoromethyl)phenyl]indol-1-yl]butyl]benzoyl]amino]propanoic acid
• SMILES: Cc1cc(C(F)(F)F)ccc1-c1ccc2c(ccn2C(CC(C)C)c2ccc(C(=O)NCCC(=O)O)cc2)c1
• InChI: InChI=1S/C31H31F3N2O3/c1-19(2)16-28(21-4-6-22(7-5-21)30(39)35-14-12-29(37)38)36-15-13-24-18-23(8-11-27(24)36)26-10-9-25(17-20(26)3)31(32,33)34/h4-11,13,15,17-19,28H,12,14,16H2,1-3H3,(H,35,39)(H,37,38)
• InChIKey: DUHIQIKQJPPKAX-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 71.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-methyl-1-[5-[2-methyl-4-(trifluoromethyl)phenyl]indol-1-yl]butyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[3-methyl-1-[5-[2-methyl-4-(trifluoromethyl)phenyl]indol-1-yl]butyl]benzoyl]amino]propanoic acid (CID 134304822) is 3-[[4-[3-methyl-1-[5-[2-methyl-4-(trifluoromethyl)phenyl]indol-1-yl]butyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[3-methyl-1-[5-[2-methyl-4-(trifluoromethyl)phenyl]indol-1-yl]butyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[3-methyl-1-[5-[2-methyl-4-(trifluoromethyl)phenyl]indol-1-yl]butyl]benzoyl]amino]propanoic acid is Cc1cc(C(F)(F)F)ccc1-c1ccc2c(ccn2C(CC(C)C)c2ccc(C(=O)NCCC(=O)O)cc2)c1.

What is the InChIKey of 3-[[4-[3-methyl-1-[5-[2-methyl-4-(trifluoromethyl)phenyl]indol-1-yl]butyl]benzoyl]amino]propanoic acid?

The InChIKey is DUHIQIKQJPPKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N2O3/c1-19(2)16-28(21-4-6-22(7-5-21)30(39)35-14-12-29(37)38)36-15-13-24-18-23(8-11-27(24)36)26-10-9-25(17-20(26)3)31(32,33)34/h4-11,13,15,17-19,28H,12,14,16H2,1-3H3,(H,35,39)(H,37,38).

What are the key properties of 3-[[4-[3-methyl-1-[5-[2-methyl-4-(trifluoromethyl)phenyl]indol-1-yl]butyl]benzoyl]amino]propanoic acid?

3-[[4-[3-methyl-1-[5-[2-methyl-4-(trifluoromethyl)phenyl]indol-1-yl]butyl]benzoyl]amino]propanoic acid has a molecular weight of 536.59 g/mol, XLogP of 7.48, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[3-methyl-1-[5-[2-methyl-4-(trifluoromethyl)phenyl]indol-1-yl]butyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 134304822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).