(5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-diethoxyphosphoryl-1-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hex-1-en-3-one

C33H47FNO5PSi — CID 91288366

About (5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-diethoxyphosphoryl-1-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hex-1-en-3-one

(5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-diethoxyphosphoryl-1-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hex-1-en-3-one (PubChem CID 91288366) has the molecular formula C33H47FNO5PSi and a molecular weight of 615.80 g/mol. Its IUPAC name is (5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-diethoxyphosphoryl-1-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hex-1-en-3-one.

Molecular Properties

• Compound Name: (5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-diethoxyphosphoryl-1-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hex-1-en-3-one
• PubChem CID: 91288366
• Molecular Formula: C33H47FNO5PSi
• Molecular Weight: 615.80 g/mol
• Exact Mass: 615.29
• IUPAC Name: (5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-diethoxyphosphoryl-1-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hex-1-en-3-one
• SMILES: CCOP(=O)(C[C@@H](CC(=O)C=Cc1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C)O[Si](C)(C)C(C)(C)C)OCC
• InChI: InChI=1S/C33H47FNO5PSi/c1-10-38-41(37,39-11-2)23-28(40-42(8,9)33(5,6)7)22-27(36)20-21-31-32(25-16-18-26(34)19-17-25)29-14-12-13-15-30(29)35(31)24(3)4/h12-21,24,28H,10-11,22-23H2,1-9H3/t28-/m1/s1
• InChIKey: ZMHITPZMLZDHEY-MUUNZHRXSA-N
• XLogP: 9.66
• TPSA: 66.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.80
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-diethoxyphosphoryl-1-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hex-1-en-3-one?

The IUPAC name of (5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-diethoxyphosphoryl-1-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hex-1-en-3-one (CID 91288366) is (5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-diethoxyphosphoryl-1-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hex-1-en-3-one.

What is the SMILES notation for (5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-diethoxyphosphoryl-1-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hex-1-en-3-one?

The canonical SMILES for (5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-diethoxyphosphoryl-1-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hex-1-en-3-one is CCOP(=O)(C[C@@H](CC(=O)C=Cc1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C)O[Si](C)(C)C(C)(C)C)OCC.

What is the InChIKey of (5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-diethoxyphosphoryl-1-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hex-1-en-3-one?

The InChIKey is ZMHITPZMLZDHEY-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H47FNO5PSi/c1-10-38-41(37,39-11-2)23-28(40-42(8,9)33(5,6)7)22-27(36)20-21-31-32(25-16-18-26(34)19-17-25)29-14-12-13-15-30(29)35(31)24(3)4/h12-21,24,28H,10-11,22-23H2,1-9H3/t28-/m1/s1.

What are the key properties of (5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-diethoxyphosphoryl-1-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hex-1-en-3-one?

(5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-diethoxyphosphoryl-1-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hex-1-en-3-one has a molecular weight of 615.80 g/mol, XLogP of 9.66, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-diethoxyphosphoryl-1-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hex-1-en-3-one is sourced from PubChem (CID 91288366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).