3-benzyl-4-[[9-(2-ethoxy-2-oxoethyl)-6-fluoro-1,2,3,4-tetrahydrocarbazol-3-yl]imino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid

C31H37FN2O5 — CID 67205368

About 3-benzyl-4-[[9-(2-ethoxy-2-oxoethyl)-6-fluoro-1,2,3,4-tetrahydrocarbazol-3-yl]imino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid

3-benzyl-4-[[9-(2-ethoxy-2-oxoethyl)-6-fluoro-1,2,3,4-tetrahydrocarbazol-3-yl]imino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid (PubChem CID 67205368) has the molecular formula C31H37FN2O5 and a molecular weight of 536.64 g/mol. Its IUPAC name is 3-benzyl-4-[[9-(2-ethoxy-2-oxoethyl)-6-fluoro-1,2,3,4-tetrahydrocarbazol-3-yl]imino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid.

Molecular Properties

• Compound Name: 3-benzyl-4-[[9-(2-ethoxy-2-oxoethyl)-6-fluoro-1,2,3,4-tetrahydrocarbazol-3-yl]imino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid
• PubChem CID: 67205368
• Molecular Formula: C31H37FN2O5
• Molecular Weight: 536.64 g/mol
• Exact Mass: 536.27
• IUPAC Name: 3-benzyl-4-[[9-(2-ethoxy-2-oxoethyl)-6-fluoro-1,2,3,4-tetrahydrocarbazol-3-yl]imino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid
• SMILES: CCOC(=O)Cn1c2c(c3cc(F)ccc31)CC(/N=C(\OC(C)(C)C)C(CC(=O)O)Cc1ccccc1)CC2
• InChI: InChI=1S/C31H37FN2O5/c1-5-38-29(37)19-34-26-13-11-22(32)17-24(26)25-18-23(12-14-27(25)34)33-30(39-31(2,3)4)21(16-28(35)36)15-20-9-7-6-8-10-20/h6-11,13,17,21,23H,5,12,14-16,18-19H2,1-4H3,(H,35,36)/b33-30-
• InChIKey: JBUHCKVRSWRMHX-MEIHLTSWSA-N
• XLogP: 5.75
• TPSA: 90.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.64
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[[9-(2-ethoxy-2-oxoethyl)-6-fluoro-1,2,3,4-tetrahydrocarbazol-3-yl]imino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid?

The IUPAC name of 3-benzyl-4-[[9-(2-ethoxy-2-oxoethyl)-6-fluoro-1,2,3,4-tetrahydrocarbazol-3-yl]imino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid (CID 67205368) is 3-benzyl-4-[[9-(2-ethoxy-2-oxoethyl)-6-fluoro-1,2,3,4-tetrahydrocarbazol-3-yl]imino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid.

What is the SMILES notation for 3-benzyl-4-[[9-(2-ethoxy-2-oxoethyl)-6-fluoro-1,2,3,4-tetrahydrocarbazol-3-yl]imino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid?

The canonical SMILES for 3-benzyl-4-[[9-(2-ethoxy-2-oxoethyl)-6-fluoro-1,2,3,4-tetrahydrocarbazol-3-yl]imino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid is CCOC(=O)Cn1c2c(c3cc(F)ccc31)CC(/N=C(\OC(C)(C)C)C(CC(=O)O)Cc1ccccc1)CC2.

What is the InChIKey of 3-benzyl-4-[[9-(2-ethoxy-2-oxoethyl)-6-fluoro-1,2,3,4-tetrahydrocarbazol-3-yl]imino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid?

The InChIKey is JBUHCKVRSWRMHX-MEIHLTSWSA-N. The full InChI is InChI=1S/C31H37FN2O5/c1-5-38-29(37)19-34-26-13-11-22(32)17-24(26)25-18-23(12-14-27(25)34)33-30(39-31(2,3)4)21(16-28(35)36)15-20-9-7-6-8-10-20/h6-11,13,17,21,23H,5,12,14-16,18-19H2,1-4H3,(H,35,36)/b33-30-.

What are the key properties of 3-benzyl-4-[[9-(2-ethoxy-2-oxoethyl)-6-fluoro-1,2,3,4-tetrahydrocarbazol-3-yl]imino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid?

3-benzyl-4-[[9-(2-ethoxy-2-oxoethyl)-6-fluoro-1,2,3,4-tetrahydrocarbazol-3-yl]imino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid has a molecular weight of 536.64 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-4-[[9-(2-ethoxy-2-oxoethyl)-6-fluoro-1,2,3,4-tetrahydrocarbazol-3-yl]imino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid is sourced from PubChem (CID 67205368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).