10-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-7,8-dichloro-6-(difluoromethyl)-1-methyl-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one

C22H31Cl2F2N3O2Si — CID 171774871

About 10-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-7,8-dichloro-6-(difluoromethyl)-1-methyl-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one

10-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-7,8-dichloro-6-(difluoromethyl)-1-methyl-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one (PubChem CID 171774871) has the molecular formula C22H31Cl2F2N3O2Si and a molecular weight of 506.50 g/mol. Its IUPAC name is 10-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-7,8-dichloro-6-(difluoromethyl)-1-methyl-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one.

Molecular Properties

• Compound Name: 10-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-7,8-dichloro-6-(difluoromethyl)-1-methyl-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one
• PubChem CID: 171774871
• Molecular Formula: C22H31Cl2F2N3O2Si
• Molecular Weight: 506.50 g/mol
• Exact Mass: 505.15
• IUPAC Name: 10-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-7,8-dichloro-6-(difluoromethyl)-1-methyl-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one
• SMILES: CC1C(=O)NCCc2c1c1c(NCCO[Si](C)(C)C(C)(C)C)cc(Cl)c(Cl)c1n2C(F)F
• InChI: InChI=1S/C22H31Cl2F2N3O2Si/c1-12-16-15(7-8-28-20(12)30)29(21(25)26)19-17(16)14(11-13(23)18(19)24)27-9-10-31-32(5,6)22(2,3)4/h11-12,21,27H,7-10H2,1-6H3,(H,28,30)
• InChIKey: ZDUBSUDPSCPIPT-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 55.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.50
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
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 10-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-7,8-dichloro-6-(difluoromethyl)-1-methyl-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one?

The IUPAC name of 10-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-7,8-dichloro-6-(difluoromethyl)-1-methyl-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one (CID 171774871) is 10-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-7,8-dichloro-6-(difluoromethyl)-1-methyl-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one.

What is the SMILES notation for 10-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-7,8-dichloro-6-(difluoromethyl)-1-methyl-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one?

The canonical SMILES for 10-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-7,8-dichloro-6-(difluoromethyl)-1-methyl-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one is CC1C(=O)NCCc2c1c1c(NCCO[Si](C)(C)C(C)(C)C)cc(Cl)c(Cl)c1n2C(F)F.

What is the InChIKey of 10-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-7,8-dichloro-6-(difluoromethyl)-1-methyl-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one?

The InChIKey is ZDUBSUDPSCPIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31Cl2F2N3O2Si/c1-12-16-15(7-8-28-20(12)30)29(21(25)26)19-17(16)14(11-13(23)18(19)24)27-9-10-31-32(5,6)22(2,3)4/h11-12,21,27H,7-10H2,1-6H3,(H,28,30).

What are the key properties of 10-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-7,8-dichloro-6-(difluoromethyl)-1-methyl-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one?

10-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-7,8-dichloro-6-(difluoromethyl)-1-methyl-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one has a molecular weight of 506.50 g/mol, XLogP of 6.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-7,8-dichloro-6-(difluoromethyl)-1-methyl-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one is sourced from PubChem (CID 171774871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).