sodium 2-(2-sulfonatosulfanylacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

C13H13N2NaO4S2 — CID 23706000

IUPACsodium 2-(2-sulfonatosulfanylacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESO=C(CSS(=O)(=O)[O-])N1CCc2c([nH]c3ccccc23)C1.[Na+]
InChIInChI=1S/C13H14N2O4S2.Na/c16-13(8-20-21(17,18)19)15-6-5-10-9-3-1-2-4-11(9)14-12(10)7-15;/h1-4,14H,5-8H2,(H,17,18,19);/q;+1/p-1
InChIKeyIZFANFXGKUCSPW-UHFFFAOYSA-M
MW348.38 g/mol
LogP-1.75
Rot. Bonds3

About sodium 2-(2-sulfonatosulfanylacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

sodium 2-(2-sulfonatosulfanylacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 23706000) has the molecular formula C13H13N2NaO4S2 and a molecular weight of 348.38 g/mol. Its IUPAC name is sodium 2-(2-sulfonatosulfanylacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Namesodium 2-(2-sulfonatosulfanylacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID23706000
Molecular FormulaC13H13N2NaO4S2
Molecular Weight348.38 g/mol
Exact Mass348.02
IUPAC Namesodium 2-(2-sulfonatosulfanylacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESO=C(CSS(=O)(=O)[O-])N1CCc2c([nH]c3ccccc23)C1.[Na+]
InChIInChI=1S/C13H14N2O4S2.Na/c16-13(8-20-21(17,18)19)15-6-5-10-9-3-1-2-4-11(9)14-12(10)7-15;/h1-4,14H,5-8H2,(H,17,18,19);/q;+1/p-1
InChIKeyIZFANFXGKUCSPW-UHFFFAOYSA-M
XLogP-1.75
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 5-1.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-piperidin-1-yl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 166309093
2-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]benzoic acid
CID 71753330
2-(2-bromophenyl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 113089894
2-(3-fluorophenyl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 113089888
3-phenoxy-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
CID 110867183
6-(2,5-dimethylpyrrol-1-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)hexan-1-one
CID 110207363
morpholin-4-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 110874353
2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 125433128
2-amino-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 60718919
7-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonylamino)heptanoic acid
CID 175359468
N-(3-morpholin-4-yl-3-oxopropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42534245
1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl(thiophen-2-yl)methanone
CID 44771350

Frequently Asked Questions

What is the IUPAC name of sodium 2-(2-sulfonatosulfanylacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of sodium 2-(2-sulfonatosulfanylacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 23706000) is sodium 2-(2-sulfonatosulfanylacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for sodium 2-(2-sulfonatosulfanylacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for sodium 2-(2-sulfonatosulfanylacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is O=C(CSS(=O)(=O)[O-])N1CCc2c([nH]c3ccccc23)C1.[Na+].
What is the InChIKey of sodium 2-(2-sulfonatosulfanylacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is IZFANFXGKUCSPW-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14N2O4S2.Na/c16-13(8-20-21(17,18)19)15-6-5-10-9-3-1-2-4-11(9)14-12(10)7-15;/h1-4,14H,5-8H2,(H,17,18,19);/q;+1/p-1.
What are the key properties of sodium 2-(2-sulfonatosulfanylacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
sodium 2-(2-sulfonatosulfanylacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 348.38 g/mol, XLogP of -1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(2-sulfonatosulfanylacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 23706000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).