(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-oxohept-6-enoic acid

C30H38FNO4Si — CID 68879648

About (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-oxohept-6-enoic acid

(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-oxohept-6-enoic acid (PubChem CID 68879648) has the molecular formula C30H38FNO4Si and a molecular weight of 523.72 g/mol. Its IUPAC name is (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-oxohept-6-enoic acid.

Molecular Properties

• Compound Name: (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-oxohept-6-enoic acid
• PubChem CID: 68879648
• Molecular Formula: C30H38FNO4Si
• Molecular Weight: 523.72 g/mol
• Exact Mass: 523.26
• IUPAC Name: (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-oxohept-6-enoic acid
• SMILES: CC(C)n1c(/C=C/C(=O)C[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)c(-c2ccc(F)cc2)c2ccccc21
• InChI: InChI=1S/C30H38FNO4Si/c1-20(2)32-26-11-9-8-10-25(26)29(21-12-14-22(31)15-13-21)27(32)17-16-23(33)18-24(19-28(34)35)36-37(6,7)30(3,4)5/h8-17,20,24H,18-19H2,1-7H3,(H,34,35)/b17-16+/t24-/m1/s1
• InChIKey: RMJLPGVPDLLHFI-GQRCBVMOSA-N
• XLogP: 7.87
• TPSA: 68.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.72
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-oxohept-6-enoic acid?

The IUPAC name of (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-oxohept-6-enoic acid (CID 68879648) is (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-oxohept-6-enoic acid.

What is the SMILES notation for (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-oxohept-6-enoic acid?

The canonical SMILES for (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-oxohept-6-enoic acid is CC(C)n1c(/C=C/C(=O)C[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)c(-c2ccc(F)cc2)c2ccccc21.

What is the InChIKey of (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-oxohept-6-enoic acid?

The InChIKey is RMJLPGVPDLLHFI-GQRCBVMOSA-N. The full InChI is InChI=1S/C30H38FNO4Si/c1-20(2)32-26-11-9-8-10-25(26)29(21-12-14-22(31)15-13-21)27(32)17-16-23(33)18-24(19-28(34)35)36-37(6,7)30(3,4)5/h8-17,20,24H,18-19H2,1-7H3,(H,34,35)/b17-16+/t24-/m1/s1.

What are the key properties of (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-oxohept-6-enoic acid?

(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-oxohept-6-enoic acid has a molecular weight of 523.72 g/mol, XLogP of 7.87, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-oxohept-6-enoic acid is sourced from PubChem (CID 68879648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).