(7S)-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-(2-phenylmethoxyethyl)pyrido[1,2-a]indol-6-one

C30H39NO3Si — CID 132554177

About (7S)-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-(2-phenylmethoxyethyl)pyrido[1,2-a]indol-6-one

(7S)-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-(2-phenylmethoxyethyl)pyrido[1,2-a]indol-6-one (PubChem CID 132554177) has the molecular formula C30H39NO3Si and a molecular weight of 489.73 g/mol. Its IUPAC name is (7S)-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-(2-phenylmethoxyethyl)pyrido[1,2-a]indol-6-one.

Molecular Properties

• Compound Name: (7S)-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-(2-phenylmethoxyethyl)pyrido[1,2-a]indol-6-one
• PubChem CID: 132554177
• Molecular Formula: C30H39NO3Si
• Molecular Weight: 489.73 g/mol
• Exact Mass: 489.27
• IUPAC Name: (7S)-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-(2-phenylmethoxyethyl)pyrido[1,2-a]indol-6-one
• SMILES: CC(C)(C)[Si](C)(C)OCCC[C@]1(CCOCc2ccccc2)C=Cc2cc3ccccc3n2C1=O
• InChI: InChI=1S/C30H39NO3Si/c1-29(2,3)35(4,5)34-20-11-17-30(19-21-33-23-24-12-7-6-8-13-24)18-16-26-22-25-14-9-10-15-27(25)31(26)28(30)32/h6-10,12-16,18,22H,11,17,19-21,23H2,1-5H3/t30-/m1/s1
• InChIKey: HHQLNVXLNUUFHJ-SSEXGKCCSA-N
• XLogP: 7.70
• TPSA: 40.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.73
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-(2-phenylmethoxyethyl)pyrido[1,2-a]indol-6-one?

The IUPAC name of (7S)-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-(2-phenylmethoxyethyl)pyrido[1,2-a]indol-6-one (CID 132554177) is (7S)-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-(2-phenylmethoxyethyl)pyrido[1,2-a]indol-6-one.

What is the SMILES notation for (7S)-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-(2-phenylmethoxyethyl)pyrido[1,2-a]indol-6-one?

The canonical SMILES for (7S)-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-(2-phenylmethoxyethyl)pyrido[1,2-a]indol-6-one is CC(C)(C)[Si](C)(C)OCCC[C@]1(CCOCc2ccccc2)C=Cc2cc3ccccc3n2C1=O.

What is the InChIKey of (7S)-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-(2-phenylmethoxyethyl)pyrido[1,2-a]indol-6-one?

The InChIKey is HHQLNVXLNUUFHJ-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H39NO3Si/c1-29(2,3)35(4,5)34-20-11-17-30(19-21-33-23-24-12-7-6-8-13-24)18-16-26-22-25-14-9-10-15-27(25)31(26)28(30)32/h6-10,12-16,18,22H,11,17,19-21,23H2,1-5H3/t30-/m1/s1.

What are the key properties of (7S)-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-(2-phenylmethoxyethyl)pyrido[1,2-a]indol-6-one?

(7S)-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-(2-phenylmethoxyethyl)pyrido[1,2-a]indol-6-one has a molecular weight of 489.73 g/mol, XLogP of 7.70, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-(2-phenylmethoxyethyl)pyrido[1,2-a]indol-6-one is sourced from PubChem (CID 132554177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).