N-deuterio-N-methyl-1-[1,4,6,7-tetradeuterio-3-[1,1-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methanesulfonamide

C14H21N3O2S — CID 59719155

About N-deuterio-N-methyl-1-[1,4,6,7-tetradeuterio-3-[1,1-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methanesulfonamide

N-deuterio-N-methyl-1-[1,4,6,7-tetradeuterio-3-[1,1-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methanesulfonamide (PubChem CID 59719155) has the molecular formula C14H21N3O2S and a molecular weight of 305.47 g/mol. Its IUPAC name is N-deuterio-N-methyl-1-[1,4,6,7-tetradeuterio-3-[1,1-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-deuterio-N-methyl-1-[1,4,6,7-tetradeuterio-3-[1,1-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methanesulfonamide
• PubChem CID: 59719155
• Molecular Formula: C14H21N3O2S
• Molecular Weight: 305.47 g/mol
• Exact Mass: 305.20
• IUPAC Name: N-deuterio-N-methyl-1-[1,4,6,7-tetradeuterio-3-[1,1-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methanesulfonamide
• SMILES: [2H]c1c(CS(=O)(=O)N([2H])C)c([2H])c2c(C([2H])([2H])CN(C)C([2H])([2H])[2H])cn([2H])c2c1[2H]
• InChI: InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3/i2D3,4D,5D,6D2,8D/hD2
• InChIKey: KQKPFRSPSRPDEB-CMZBYXTQSA-N
• XLogP: 1.32
• TPSA: 65.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	305.47
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-deuterio-N-methyl-1-[1,4,6,7-tetradeuterio-3-[1,1-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methanesulfonamide?

The IUPAC name of N-deuterio-N-methyl-1-[1,4,6,7-tetradeuterio-3-[1,1-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methanesulfonamide (CID 59719155) is N-deuterio-N-methyl-1-[1,4,6,7-tetradeuterio-3-[1,1-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methanesulfonamide.

What is the SMILES notation for N-deuterio-N-methyl-1-[1,4,6,7-tetradeuterio-3-[1,1-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methanesulfonamide?

The canonical SMILES for N-deuterio-N-methyl-1-[1,4,6,7-tetradeuterio-3-[1,1-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methanesulfonamide is [2H]c1c(CS(=O)(=O)N([2H])C)c([2H])c2c(C([2H])([2H])CN(C)C([2H])([2H])[2H])cn([2H])c2c1[2H].

What is the InChIKey of N-deuterio-N-methyl-1-[1,4,6,7-tetradeuterio-3-[1,1-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methanesulfonamide?

The InChIKey is KQKPFRSPSRPDEB-CMZBYXTQSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3/i2D3,4D,5D,6D2,8D/hD2.

What are the key properties of N-deuterio-N-methyl-1-[1,4,6,7-tetradeuterio-3-[1,1-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methanesulfonamide?

N-deuterio-N-methyl-1-[1,4,6,7-tetradeuterio-3-[1,1-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methanesulfonamide has a molecular weight of 305.47 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-deuterio-N-methyl-1-[1,4,6,7-tetradeuterio-3-[1,1-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]indol-5-yl]methanesulfonamide is sourced from PubChem (CID 59719155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).