(4S)-3,4-dideuterio-4-[[1,2-dideuterio-3-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methyl]-1,3-oxazolidin-2-one

C16H21N3O2 — CID 59719211

About (4S)-3,4-dideuterio-4-[[1,2-dideuterio-3-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methyl]-1,3-oxazolidin-2-one

(4S)-3,4-dideuterio-4-[[1,2-dideuterio-3-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methyl]-1,3-oxazolidin-2-one (PubChem CID 59719211) has the molecular formula C16H21N3O2 and a molecular weight of 296.42 g/mol. Its IUPAC name is (4S)-3,4-dideuterio-4-[[1,2-dideuterio-3-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-3,4-dideuterio-4-[[1,2-dideuterio-3-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methyl]-1,3-oxazolidin-2-one
• PubChem CID: 59719211
• Molecular Formula: C16H21N3O2
• Molecular Weight: 296.42 g/mol
• Exact Mass: 296.22
• IUPAC Name: (4S)-3,4-dideuterio-4-[[1,2-dideuterio-3-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methyl]-1,3-oxazolidin-2-one
• SMILES: [2H]c1c(CC([2H])([2H])N(C)C([2H])([2H])[2H])c2cc(C[C@@]3([2H])COC(=O)N3[2H])ccc2n1[2H]
• InChI: InChI=1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1/i1D3,6D2,9D,13D/hD2
• InChIKey: ULSDMUVEXKOYBU-XPLPAMHVSA-N
• XLogP: 1.92
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	296.42
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (4S)-3,4-dideuterio-4-[[1,2-dideuterio-3-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methyl]-1,3-oxazolidin-2-one?

The IUPAC name of (4S)-3,4-dideuterio-4-[[1,2-dideuterio-3-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methyl]-1,3-oxazolidin-2-one (CID 59719211) is (4S)-3,4-dideuterio-4-[[1,2-dideuterio-3-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S)-3,4-dideuterio-4-[[1,2-dideuterio-3-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (4S)-3,4-dideuterio-4-[[1,2-dideuterio-3-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methyl]-1,3-oxazolidin-2-one is [2H]c1c(CC([2H])([2H])N(C)C([2H])([2H])[2H])c2cc(C[C@@]3([2H])COC(=O)N3[2H])ccc2n1[2H].

What is the InChIKey of (4S)-3,4-dideuterio-4-[[1,2-dideuterio-3-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methyl]-1,3-oxazolidin-2-one?

The InChIKey is ULSDMUVEXKOYBU-XPLPAMHVSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1/i1D3,6D2,9D,13D/hD2.

What are the key properties of (4S)-3,4-dideuterio-4-[[1,2-dideuterio-3-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methyl]-1,3-oxazolidin-2-one?

(4S)-3,4-dideuterio-4-[[1,2-dideuterio-3-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methyl]-1,3-oxazolidin-2-one has a molecular weight of 296.42 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3,4-dideuterio-4-[[1,2-dideuterio-3-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 59719211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).