(4S)-3,4,5,5-tetradeuterio-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

C32H42N6O4 — CID 91614208

IUPAC(4S)-3,4,5,5-tetradeuterio-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
SMILES[2H]c1c(C([2H])([2H])[C@]2([2H])N([2H])C(=O)OC2([2H])[2H])c([2H])c2c(C([2H])([2H])C([2H])([2H])N(C)C([2H])([2H])[2H])c([2H])n([2H])c2c1[2H].[2H]c1c(C([2H])([2H])[C@]2([2H])N([2H])C(=O)OC2([2H])[2H])c([2H])c2c(C([2H])([2H])C([2H])([2H])N(C)C([2H])([2H])[2H])c([2H])n([2H])c2c1[2H]
InChIInChI=1S/2C16H21N3O2/c2*1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h2*3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t2*13-/m00/s1/i2*1D3,3D,4D,5D2,6D2,7D2,8D,9D,10D2,13D/hD4
InChIKeyDZOHHUHLFBECJH-DDEGAIDDSA-N
MW610.95 g/mol
LogP3.85
Rot. Bonds12

About (4S)-3,4,5,5-tetradeuterio-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)-3,4,5,5-tetradeuterio-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 (PubChem CID 91614208) has the molecular formula C32H42N6O4 and a molecular weight of 610.95 g/mol. Its IUPAC name is (4S)-3,4,5,5-tetradeuterio-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.

Molecular Properties

Compound Name(4S)-3,4,5,5-tetradeuterio-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
PubChem CID91614208
Molecular FormulaC32H42N6O4
Molecular Weight610.95 g/mol
Exact Mass610.55
IUPAC Name(4S)-3,4,5,5-tetradeuterio-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
SMILES[2H]c1c(C([2H])([2H])[C@]2([2H])N([2H])C(=O)OC2([2H])[2H])c([2H])c2c(C([2H])([2H])C([2H])([2H])N(C)C([2H])([2H])[2H])c([2H])n([2H])c2c1[2H].[2H]c1c(C([2H])([2H])[C@]2([2H])N([2H])C(=O)OC2([2H])[2H])c([2H])c2c(C([2H])([2H])C([2H])([2H])N(C)C([2H])([2H])[2H])c([2H])n([2H])c2c1[2H]
InChIInChI=1S/2C16H21N3O2/c2*1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h2*3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t2*13-/m00/s1/i2*1D3,3D,4D,5D2,6D2,7D2,8D,9D,10D2,13D/hD4
InChIKeyDZOHHUHLFBECJH-DDEGAIDDSA-N
XLogP3.85
TPSA114.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.95
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (4S)-3,4,5,5-tetradeuterio-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 with MolForge

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Related Compounds

Zolmitriptan
CID 60857
(S)-4-(3-{2-[(S)-3-(Benzylamino-methyl)-pyrrolidin-1-yl]-ethyl}-1H-indol-5-ylmethyl)-oxazolidin-2-one
CID 10252256
(S)-4-[3-(2-{(S)-3-[((S)-1-Phenyl-ethylamino)-methyl]-pyrrolidin-1-yl}-ethyl)-1H-indol-5-ylmethyl]-oxazolidin-2-one
CID 11797644
(S)-4-(3-{3-[4-((R)-2-Hydroxy-1-phenyl-ethylamino)-piperidin-1-yl]-propyl}-1H-indol-5-ylmethyl)-oxazolidin-2-one
CID 10552573
(4S)-4-[[3-[[3-(dimethylamino)cyclobutyl]methyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one
CID 10592324
4-ethyl-8-[2-(1H-indol-3-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 13016625
4-((3-(2-(Dimethylamino)ethyl)-1H-indol-5-yl)methyl)-1,3-oxazolidin-2-one
CID 5731
Zolmitriptan N-Oxide
CID 25241756
(S)-4-[3-(2-{(S)-3-[(Benzyl-methyl-amino)-methyl]-pyrrolidin-1-yl}-ethyl)-1H-indol-5-ylmethyl]-3-methyl-oxazolidin-2-one
CID 10600063
4-[[3-[3-(dimethylamino)cyclobutyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one
CID 18366015
4-[[3-(3-aminocyclobutyl)-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one
CID 18691541
4-[[3-[3-(dimethylamino)cyclobutyl]-1H-indol-5-yl]methyl]-3-methyl-1,3-oxazolidin-2-one
CID 18691565

Frequently Asked Questions

What is the IUPAC name of (4S)-3,4,5,5-tetradeuterio-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?
The IUPAC name of (4S)-3,4,5,5-tetradeuterio-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 (CID 91614208) is (4S)-3,4,5,5-tetradeuterio-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.
What is the SMILES notation for (4S)-3,4,5,5-tetradeuterio-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?
The canonical SMILES for (4S)-3,4,5,5-tetradeuterio-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 is [2H]c1c(C([2H])([2H])[C@]2([2H])N([2H])C(=O)OC2([2H])[2H])c([2H])c2c(C([2H])([2H])C([2H])([2H])N(C)C([2H])([2H])[2H])c([2H])n([2H])c2c1[2H].[2H]c1c(C([2H])([2H])[C@]2([2H])N([2H])C(=O)OC2([2H])[2H])c([2H])c2c(C([2H])([2H])C([2H])([2H])N(C)C([2H])([2H])[2H])c([2H])n([2H])c2c1[2H].
What is the InChIKey of (4S)-3,4,5,5-tetradeuterio-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?
The InChIKey is DZOHHUHLFBECJH-DDEGAIDDSA-N. The full InChI is InChI=1S/2C16H21N3O2/c2*1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h2*3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t2*13-/m00/s1/i2*1D3,3D,4D,5D2,6D2,7D2,8D,9D,10D2,13D/hD4.
What are the key properties of (4S)-3,4,5,5-tetradeuterio-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)-3,4,5,5-tetradeuterio-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 has a molecular weight of 610.95 g/mol, XLogP of 3.85, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3,4,5,5-tetradeuterio-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 is sourced from PubChem (CID 91614208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).