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

C35H37F3N2O3 — CID 134318809

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

3-[[4-[4-cyclohexyl-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]butyl]benzoyl]amino]propanoic acid (PubChem CID 134318809) has the molecular formula C35H37F3N2O3 and a molecular weight of 590.69 g/mol. Its IUPAC name is 3-[[4-[4-cyclohexyl-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]butyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[4-cyclohexyl-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]butyl]benzoyl]amino]propanoic acid
• PubChem CID: 134318809
• Molecular Formula: C35H37F3N2O3
• Molecular Weight: 590.69 g/mol
• Exact Mass: 590.28
• IUPAC Name: 3-[[4-[4-cyclohexyl-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]butyl]benzoyl]amino]propanoic acid
• SMILES: O=C(O)CCNC(=O)c1ccc(C(CCCC2CCCCC2)n2ccc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1
• InChI: InChI=1S/C35H37F3N2O3/c36-35(37,38)30-16-13-25(14-17-30)28-15-18-32-29(23-28)20-22-40(32)31(8-4-7-24-5-2-1-3-6-24)26-9-11-27(12-10-26)34(43)39-21-19-33(41)42/h9-18,20,22-24,31H,1-8,19,21H2,(H,39,43)(H,41,42)
• InChIKey: FYVOTZMCUKAWOT-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 71.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.69
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[4-cyclohexyl-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]butyl]benzoyl]amino]propanoic acid (CID 134318809) is 3-[[4-[4-cyclohexyl-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]butyl]benzoyl]amino]propanoic acid.

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

The canonical SMILES for 3-[[4-[4-cyclohexyl-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]butyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(C(CCCC2CCCCC2)n2ccc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1.

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

The InChIKey is FYVOTZMCUKAWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F3N2O3/c36-35(37,38)30-16-13-25(14-17-30)28-15-18-32-29(23-28)20-22-40(32)31(8-4-7-24-5-2-1-3-6-24)26-9-11-27(12-10-26)34(43)39-21-19-33(41)42/h9-18,20,22-24,31H,1-8,19,21H2,(H,39,43)(H,41,42).

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

3-[[4-[4-cyclohexyl-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]butyl]benzoyl]amino]propanoic acid has a molecular weight of 590.69 g/mol, XLogP of 8.87, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[4-cyclohexyl-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]butyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 134318809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).