[1,1,1,2,3,3-hexadeuterio-3-(5-methoxyindol-1-yl)propan-2-yl] methanesulfonate

C13H17NO4S — CID 168762129

IUPAC[1,1,1,2,3,3-hexadeuterio-3-(5-methoxyindol-1-yl)propan-2-yl] methanesulfonate
SMILES[2H]C([2H])([2H])C([2H])(OS(C)(=O)=O)C([2H])([2H])n1ccc2cc(OC)ccc21
InChIInChI=1S/C13H17NO4S/c1-10(18-19(3,15)16)9-14-7-6-11-8-12(17-2)4-5-13(11)14/h4-8,10H,9H2,1-3H3/i1D3,9D2,10D
InChIKeyGSBGVSKHKRXSHK-VNEKLVNZSA-N
MW289.39 g/mol
LogP2.01
Rot. Bonds6

About [1,1,1,2,3,3-hexadeuterio-3-(5-methoxyindol-1-yl)propan-2-yl] methanesulfonate

[1,1,1,2,3,3-hexadeuterio-3-(5-methoxyindol-1-yl)propan-2-yl] methanesulfonate (PubChem CID 168762129) has the molecular formula C13H17NO4S and a molecular weight of 289.39 g/mol. Its IUPAC name is [1,1,1,2,3,3-hexadeuterio-3-(5-methoxyindol-1-yl)propan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[1,1,1,2,3,3-hexadeuterio-3-(5-methoxyindol-1-yl)propan-2-yl] methanesulfonate
PubChem CID168762129
Molecular FormulaC13H17NO4S
Molecular Weight289.39 g/mol
Exact Mass289.13
IUPAC Name[1,1,1,2,3,3-hexadeuterio-3-(5-methoxyindol-1-yl)propan-2-yl] methanesulfonate
SMILES[2H]C([2H])([2H])C([2H])(OS(C)(=O)=O)C([2H])([2H])n1ccc2cc(OC)ccc21
InChIInChI=1S/C13H17NO4S/c1-10(18-19(3,15)16)9-14-7-6-11-8-12(17-2)4-5-13(11)14/h4-8,10H,9H2,1-3H3/i1D3,9D2,10D
InChIKeyGSBGVSKHKRXSHK-VNEKLVNZSA-N
XLogP2.01
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.39
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-(5-methoxyindol-1-yl)propan-2-yl methanesulfonate
CID 10684389
N-[(5-methoxyindol-1-yl)methyl]-N-propan-2-ylpropan-2-amine
CID 46704016
(2R)-1,1,1,3,3-pentadeuterio-N-methyl-3-[5-(trideuteriomethoxy)indol-1-yl]-N-(trideuteriomethyl)propan-2-amine
CID 168762064
5-methoxy-1-(2-methylsulfanylethyl)indole
CID 116619344
(1S,2R)-1-deuterio-1-(5-methoxyindol-1-yl)-N,N-dimethylpropan-2-amine
CID 168762111
(2R)-2-deuterio-1-(5-methoxyindol-1-yl)-N,N-dimethylpropan-2-amine
CID 168762038
1-(3-ethylsulfonylpropyl)-5-methoxyindole
CID 116619453
(2R)-1,2-dideuterio-N-methyl-1-[5-(trideuteriomethoxy)indol-1-yl]-N-(trideuteriomethyl)propan-2-amine
CID 168762068
5-methoxy-1-(2-methylbutyl)indole
CID 116619323
2-hydroxy-3-(5-methoxyindol-1-yl)propanal
CID 145175310
5-methoxy-1-prop-2-ynylindole
CID 45091362
4-(5-methoxyindol-1-yl)but-2-enoic acid
CID 76940468

Frequently Asked Questions

What is the IUPAC name of [1,1,1,2,3,3-hexadeuterio-3-(5-methoxyindol-1-yl)propan-2-yl] methanesulfonate?
The IUPAC name of [1,1,1,2,3,3-hexadeuterio-3-(5-methoxyindol-1-yl)propan-2-yl] methanesulfonate (CID 168762129) is [1,1,1,2,3,3-hexadeuterio-3-(5-methoxyindol-1-yl)propan-2-yl] methanesulfonate.
What is the SMILES notation for [1,1,1,2,3,3-hexadeuterio-3-(5-methoxyindol-1-yl)propan-2-yl] methanesulfonate?
The canonical SMILES for [1,1,1,2,3,3-hexadeuterio-3-(5-methoxyindol-1-yl)propan-2-yl] methanesulfonate is [2H]C([2H])([2H])C([2H])(OS(C)(=O)=O)C([2H])([2H])n1ccc2cc(OC)ccc21.
What is the InChIKey of [1,1,1,2,3,3-hexadeuterio-3-(5-methoxyindol-1-yl)propan-2-yl] methanesulfonate?
The InChIKey is GSBGVSKHKRXSHK-VNEKLVNZSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-10(18-19(3,15)16)9-14-7-6-11-8-12(17-2)4-5-13(11)14/h4-8,10H,9H2,1-3H3/i1D3,9D2,10D.
What are the key properties of [1,1,1,2,3,3-hexadeuterio-3-(5-methoxyindol-1-yl)propan-2-yl] methanesulfonate?
[1,1,1,2,3,3-hexadeuterio-3-(5-methoxyindol-1-yl)propan-2-yl] methanesulfonate has a molecular weight of 289.39 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,2,3,3-hexadeuterio-3-(5-methoxyindol-1-yl)propan-2-yl] methanesulfonate is sourced from PubChem (CID 168762129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).