(1S)-1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1-ethyl-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-4-one

C35H42N2O2Si — CID 100999689

About (1S)-1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1-ethyl-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-4-one

(1S)-1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1-ethyl-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-4-one (PubChem CID 100999689) has the molecular formula C35H42N2O2Si and a molecular weight of 550.82 g/mol. Its IUPAC name is (1S)-1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1-ethyl-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-4-one.

Molecular Properties

• Compound Name: (1S)-1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1-ethyl-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-4-one
• PubChem CID: 100999689
• Molecular Formula: C35H42N2O2Si
• Molecular Weight: 550.82 g/mol
• Exact Mass: 550.30
• IUPAC Name: (1S)-1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1-ethyl-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-4-one
• SMILES: CC[C@@]1(CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCC(=O)N2CCc3c([nH]c4ccccc34)C21
• InChI: InChI=1S/C35H42N2O2Si/c1-5-35(22-20-31(38)37-24-21-29-28-18-12-13-19-30(28)36-32(29)33(35)37)23-25-39-40(34(2,3)4,26-14-8-6-9-15-26)27-16-10-7-11-17-27/h6-19,33,36H,5,20-25H2,1-4H3/t33?,35-/m0/s1
• InChIKey: CGIJTXURJQHVMU-XZEQTHJSSA-N
• XLogP: 6.75
• TPSA: 45.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.82
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1-ethyl-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-4-one?

The IUPAC name of (1S)-1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1-ethyl-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-4-one (CID 100999689) is (1S)-1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1-ethyl-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-4-one.

What is the SMILES notation for (1S)-1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1-ethyl-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-4-one?

The canonical SMILES for (1S)-1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1-ethyl-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-4-one is CC[C@@]1(CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCC(=O)N2CCc3c([nH]c4ccccc34)C21.

What is the InChIKey of (1S)-1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1-ethyl-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-4-one?

The InChIKey is CGIJTXURJQHVMU-XZEQTHJSSA-N. The full InChI is InChI=1S/C35H42N2O2Si/c1-5-35(22-20-31(38)37-24-21-29-28-18-12-13-19-30(28)36-32(29)33(35)37)23-25-39-40(34(2,3)4,26-14-8-6-9-15-26)27-16-10-7-11-17-27/h6-19,33,36H,5,20-25H2,1-4H3/t33?,35-/m0/s1.

What are the key properties of (1S)-1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1-ethyl-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-4-one?

(1S)-1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1-ethyl-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-4-one has a molecular weight of 550.82 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1-ethyl-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-4-one is sourced from PubChem (CID 100999689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).