[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(5-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate

C17H22N2O10S2 — CID 163083717

IUPAC[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(5-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate
SMILESCOc1ccc2[nH]cc(CC(=NOS(=O)(=O)O)SC3OC(CO)C(O)C(O)C3O)c2c1
InChIInChI=1S/C17H22N2O10S2/c1-27-9-2-3-11-10(5-9)8(6-18-11)4-13(19-29-31(24,25)26)30-17-16(23)15(22)14(21)12(7-20)28-17/h2-3,5-6,12,14-18,20-23H,4,7H2,1H3,(H,24,25,26)
InChIKeyVGSOGNUJYYDTSG-UHFFFAOYSA-N
MW478.50 g/mol
LogP-0.62
Rot. Bonds7

About [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(5-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(5-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate (PubChem CID 163083717) has the molecular formula C17H22N2O10S2 and a molecular weight of 478.50 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(5-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate.

Molecular Properties

Compound Name[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(5-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate
PubChem CID163083717
Molecular FormulaC17H22N2O10S2
Molecular Weight478.50 g/mol
Exact Mass478.07
IUPAC Name[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(5-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate
SMILESCOc1ccc2[nH]cc(CC(=NOS(=O)(=O)O)SC3OC(CO)C(O)C(O)C3O)c2c1
InChIInChI=1S/C17H22N2O10S2/c1-27-9-2-3-11-10(5-9)8(6-18-11)4-13(19-29-31(24,25)26)30-17-16(23)15(22)14(21)12(7-20)28-17/h2-3,5-6,12,14-18,20-23H,4,7H2,1H3,(H,24,25,26)
InChIKeyVGSOGNUJYYDTSG-UHFFFAOYSA-N
XLogP-0.62
TPSA191.13 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500478.50
LogP ≤ 5-0.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Npc65680
CID 9601691
Glucobrassicin
CID 656506
3-Indolylmethyl glucosinolate
CID 6602378
4-Methoxyglucobrassicin
CID 656563
1,4-Dimethoxyglucobrassicin
CID 131752125
5-Hydroxytryptophol glucuronide
CID 53481648
4-Hydroxyglucobrassicin
CID 656561
4-Methoxy-3-indolylmethyl glucosinolate
CID 9576738
4-Ohimg
CID 9576741
Indole, 5-benzyloxy-3-(2-(N-ethyl-N-(4'-hydroxybutyl)amino)ethyl)-, hydrochloride
CID 43285
4-(Ethyl(2-(5-methoxy-1H-indol-3-yl)ethyl)amino)butan-1-ol--hydrogen chloride (1/1)
CID 43289
1H-Indole-3-propanol, beta-amino-5-methoxy-
CID 30359

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(5-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate?
The IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(5-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate (CID 163083717) is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(5-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate.
What is the SMILES notation for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(5-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate?
The canonical SMILES for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(5-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate is COc1ccc2[nH]cc(CC(=NOS(=O)(=O)O)SC3OC(CO)C(O)C(O)C3O)c2c1.
What is the InChIKey of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(5-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate?
The InChIKey is VGSOGNUJYYDTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O10S2/c1-27-9-2-3-11-10(5-9)8(6-18-11)4-13(19-29-31(24,25)26)30-17-16(23)15(22)14(21)12(7-20)28-17/h2-3,5-6,12,14-18,20-23H,4,7H2,1H3,(H,24,25,26).
What are the key properties of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(5-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate?
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(5-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate has a molecular weight of 478.50 g/mol, XLogP of -0.62, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(5-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate is sourced from PubChem (CID 163083717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).