3-[[2-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride

C27H32ClF3N2O4 — CID 23650856

About 3-[[2-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride

3-[[2-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride (PubChem CID 23650856) has the molecular formula C27H32ClF3N2O4 and a molecular weight of 541.01 g/mol. Its IUPAC name is 3-[[2-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[[2-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride
• PubChem CID: 23650856
• Molecular Formula: C27H32ClF3N2O4
• Molecular Weight: 541.01 g/mol
• Exact Mass: 540.20
• IUPAC Name: 3-[[2-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride
• SMILES: Cl.O=C(O)CCNCC(=O)N1CCc2cc(OCc3ccc(C4CCCCC4)cc3C(F)(F)F)ccc21
• InChI: InChI=1S/C27H31F3N2O4.ClH/c28-27(29,30)23-15-19(18-4-2-1-3-5-18)6-7-21(23)17-36-22-8-9-24-20(14-22)11-13-32(24)25(33)16-31-12-10-26(34)35;/h6-9,14-15,18,31H,1-5,10-13,16-17H2,(H,34,35);1H
• InChIKey: LJCJDCDIQVTTCZ-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.01
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride?

The IUPAC name of 3-[[2-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride (CID 23650856) is 3-[[2-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride.

What is the SMILES notation for 3-[[2-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride?

The canonical SMILES for 3-[[2-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride is Cl.O=C(O)CCNCC(=O)N1CCc2cc(OCc3ccc(C4CCCCC4)cc3C(F)(F)F)ccc21.

What is the InChIKey of 3-[[2-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride?

The InChIKey is LJCJDCDIQVTTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N2O4.ClH/c28-27(29,30)23-15-19(18-4-2-1-3-5-18)6-7-21(23)17-36-22-8-9-24-20(14-22)11-13-32(24)25(33)16-31-12-10-26(34)35;/h6-9,14-15,18,31H,1-5,10-13,16-17H2,(H,34,35);1H.

What are the key properties of 3-[[2-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride?

3-[[2-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride has a molecular weight of 541.01 g/mol, XLogP of 5.71, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride is sourced from PubChem (CID 23650856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).