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

C27H30ClF3N2O4 — CID 23650860

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

3-[[2-[5-[cyclohex-3-en-1-yl-[3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride (PubChem CID 23650860) has the molecular formula C27H30ClF3N2O4 and a molecular weight of 538.99 g/mol. Its IUPAC name is 3-[[2-[5-[cyclohex-3-en-1-yl-[3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[[2-[5-[cyclohex-3-en-1-yl-[3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride
• PubChem CID: 23650860
• Molecular Formula: C27H30ClF3N2O4
• Molecular Weight: 538.99 g/mol
• Exact Mass: 538.18
• IUPAC Name: 3-[[2-[5-[cyclohex-3-en-1-yl-[3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride
• SMILES: Cl.O=C(O)CCNCC(=O)N1CCc2cc(OC(c3cccc(C(F)(F)F)c3)C3CC=CCC3)ccc21
• InChI: InChI=1S/C27H29F3N2O4.ClH/c28-27(29,30)21-8-4-7-20(15-21)26(18-5-2-1-3-6-18)36-22-9-10-23-19(16-22)12-14-32(23)24(33)17-31-13-11-25(34)35;/h1-2,4,7-10,15-16,18,26,31H,3,5-6,11-14,17H2,(H,34,35);1H
• InChIKey: ZXXSWMSZCUUCDR-UHFFFAOYSA-N
• XLogP: 5.56
• 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	538.99
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[2-[5-[cyclohex-3-en-1-yl-[3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride (CID 23650860) is 3-[[2-[5-[cyclohex-3-en-1-yl-[3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride.

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

The canonical SMILES for 3-[[2-[5-[cyclohex-3-en-1-yl-[3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride is Cl.O=C(O)CCNCC(=O)N1CCc2cc(OC(c3cccc(C(F)(F)F)c3)C3CC=CCC3)ccc21.

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

The InChIKey is ZXXSWMSZCUUCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O4.ClH/c28-27(29,30)21-8-4-7-20(15-21)26(18-5-2-1-3-6-18)36-22-9-10-23-19(16-22)12-14-32(23)24(33)17-31-13-11-25(34)35;/h1-2,4,7-10,15-16,18,26,31H,3,5-6,11-14,17H2,(H,34,35);1H.

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

3-[[2-[5-[cyclohex-3-en-1-yl-[3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride has a molecular weight of 538.99 g/mol, XLogP of 5.56, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[5-[cyclohex-3-en-1-yl-[3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid;hydrochloride is sourced from PubChem (CID 23650860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).