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

C16H21N3O2 — CID 59719791

IUPAC(4S)-3,4-dideuterio-4-[dideuterio-[1-deuterio-3-[1,1-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methyl]-1,3-oxazolidin-2-one
SMILES[2H]N1C(=O)OC[C@]1([2H])C([2H])([2H])c1ccc2c(c1)c(C([2H])([2H])CN(C)C([2H])([2H])[2H])cn2[2H]
InChIInChI=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/i1D3,5D2,7D2,13D/hD2
InChIKeyULSDMUVEXKOYBU-SQNXXSQLSA-N
MW297.42 g/mol
LogP1.92
Rot. Bonds6

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

(4S)-3,4-dideuterio-4-[dideuterio-[1-deuterio-3-[1,1-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methyl]-1,3-oxazolidin-2-one (PubChem CID 59719791) has the molecular formula C16H21N3O2 and a molecular weight of 297.42 g/mol. Its IUPAC name is (4S)-3,4-dideuterio-4-[dideuterio-[1-deuterio-3-[1,1-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3,4-dideuterio-4-[dideuterio-[1-deuterio-3-[1,1-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methyl]-1,3-oxazolidin-2-one
PubChem CID59719791
Molecular FormulaC16H21N3O2
Molecular Weight297.42 g/mol
Exact Mass297.23
IUPAC Name(4S)-3,4-dideuterio-4-[dideuterio-[1-deuterio-3-[1,1-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methyl]-1,3-oxazolidin-2-one
SMILES[2H]N1C(=O)OC[C@]1([2H])C([2H])([2H])c1ccc2c(c1)c(C([2H])([2H])CN(C)C([2H])([2H])[2H])cn2[2H]
InChIInChI=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/i1D3,5D2,7D2,13D/hD2
InChIKeyULSDMUVEXKOYBU-SQNXXSQLSA-N
XLogP1.92
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-3,4-dideuterio-4-[dideuterio-[1,2-dideuterio-3-[1,1-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methyl]-1,3-oxazolidin-2-one
CID 59719664
(4S)-4-[[3-[2-[bis(trideuteriomethyl)amino]-2,2-dideuterioethyl]-1,2-dideuterioindol-5-yl]-dideuteriomethyl]-3,4-dideuterio-1,3-oxazolidin-2-one
CID 59719477
(4S)-4-[[3-[2-[bis(trideuteriomethyl)amino]-1,1-dideuterioethyl]-1,2-dideuterioindol-5-yl]-dideuteriomethyl]-3,4,5,5-tetradeuterio-1,3-oxazolidin-2-one
CID 59720057
(4S)-4-[[3-[2-[bis(trideuteriomethyl)amino]-2,2-dideuterioethyl]-1-deuterioindol-5-yl]-dideuteriomethyl]-3-deuterio-1,3-oxazolidin-2-one
CID 59719284
(4S)-3,4-dideuterio-4-[dideuterio-[1,2,4,6,7-pentadeuterio-3-[1,1-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methyl]-1,3-oxazolidin-2-one
CID 59719527
(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
(4S)-4-deuterio-4-[dideuterio-[2-deuterio-3-[1,1-dideuterio-2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one
CID 59719556
(4S)-4-[[3-[2-[bis(trideuteriomethyl)amino]ethyl]-1,2-dideuterioindol-5-yl]-dideuteriomethyl]-3-deuterio-1,3-oxazolidin-2-one
CID 59719697
(4S)-3,4,5,5-tetradeuterio-4-[[1-deuterio-3-[2-(dimethylamino)ethyl]indol-5-yl]methyl]-1,3-oxazolidin-2-one
CID 59719732
(4S)-3,5,5-trideuterio-4-[dideuterio-[1,2-dideuterio-3-[1,1-dideuterio-2-(dimethylamino)ethyl]indol-5-yl]methyl]-1,3-oxazolidin-2-one
CID 59719635
(4S)-3-deuterio-4-[[1-deuterio-3-[2,2-dideuterio-2-(dimethylamino)ethyl]indol-5-yl]methyl]-1,3-oxazolidin-2-one
CID 59719863
(4S)-4-[[3-[2-[bis(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]methyl]-4,5,5-trideuterio-1,3-oxazolidin-2-one;(4S)-4-[[3-[2-[bis(trideuteriomethyl)amino]-1,1,2,2-tetradeuterioethyl]-1,2,4,6,7-pentadeuterioindol-5-yl]-dideuteriomethyl]-3,4-dideuterio-1,3-oxazolidin-2-one;(4S)-3,4-dideuterio-4-[dideuterio-[1,2,4,6,7-pentadeuterio-3-[1,1,2,2-tetradeuterio-2-(dimethylamino)ethyl]indol-5-yl]methyl]-1,3-oxazolidin-2-one;(4S)-3,4-dideuterio-4-[dideuterio-[1,2,4,6,7-pentadeuterio-3-[1,1,2,2-tetradeuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methyl]-1,3-oxazolidin-2-one;(4S)-4,5,5-trideuterio-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one;(4S)-4,5,5-trideuterio-4-[[3-[2-[methyl(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one
CID 160855463

Frequently Asked Questions

What is the IUPAC name of (4S)-3,4-dideuterio-4-[dideuterio-[1-deuterio-3-[1,1-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3,4-dideuterio-4-[dideuterio-[1-deuterio-3-[1,1-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methyl]-1,3-oxazolidin-2-one (CID 59719791) is (4S)-3,4-dideuterio-4-[dideuterio-[1-deuterio-3-[1,1-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-[dideuterio-[1-deuterio-3-[1,1-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3,4-dideuterio-4-[dideuterio-[1-deuterio-3-[1,1-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methyl]-1,3-oxazolidin-2-one is [2H]N1C(=O)OC[C@]1([2H])C([2H])([2H])c1ccc2c(c1)c(C([2H])([2H])CN(C)C([2H])([2H])[2H])cn2[2H].
What is the InChIKey of (4S)-3,4-dideuterio-4-[dideuterio-[1-deuterio-3-[1,1-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methyl]-1,3-oxazolidin-2-one?
The InChIKey is ULSDMUVEXKOYBU-SQNXXSQLSA-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/i1D3,5D2,7D2,13D/hD2.
What are the key properties of (4S)-3,4-dideuterio-4-[dideuterio-[1-deuterio-3-[1,1-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methyl]-1,3-oxazolidin-2-one?
(4S)-3,4-dideuterio-4-[dideuterio-[1-deuterio-3-[1,1-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methyl]-1,3-oxazolidin-2-one has a molecular weight of 297.42 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-[dideuterio-[1-deuterio-3-[1,1-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 59719791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).