3-[2-[(2-sulfonatosulfanylacetyl)amino]ethyl]-1H-indole

C12H13N2O4S2- — CID 3348198

IUPAC3-[2-[(2-sulfonatosulfanylacetyl)amino]ethyl]-1H-indole
SMILESO=C(CSS(=O)(=O)[O-])NCCc1c[nH]c2ccccc12
InChIInChI=1S/C12H14N2O4S2/c15-12(8-19-20(16,17)18)13-6-5-9-7-14-11-4-2-1-3-10(9)11/h1-4,7,14H,5-6,8H2,(H,13,15)(H,16,17,18)/p-1
InChIKeyFHFNZIWTVQLHTO-UHFFFAOYSA-M
MW313.38 g/mol
LogP1.02
Rot. Bonds6

About 3-[2-[(2-sulfonatosulfanylacetyl)amino]ethyl]-1H-indole

3-[2-[(2-sulfonatosulfanylacetyl)amino]ethyl]-1H-indole (PubChem CID 3348198) has the molecular formula C12H13N2O4S2- and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-[2-[(2-sulfonatosulfanylacetyl)amino]ethyl]-1H-indole.

Molecular Properties

Compound Name3-[2-[(2-sulfonatosulfanylacetyl)amino]ethyl]-1H-indole
PubChem CID3348198
Molecular FormulaC12H13N2O4S2-
Molecular Weight313.38 g/mol
Exact Mass313.03
IUPAC Name3-[2-[(2-sulfonatosulfanylacetyl)amino]ethyl]-1H-indole
SMILESO=C(CSS(=O)(=O)[O-])NCCc1c[nH]c2ccccc12
InChIInChI=1S/C12H14N2O4S2/c15-12(8-19-20(16,17)18)13-6-5-9-7-14-11-4-2-1-3-10(9)11/h1-4,7,14H,5-6,8H2,(H,13,15)(H,16,17,18)/p-1
InChIKeyFHFNZIWTVQLHTO-UHFFFAOYSA-M
XLogP1.02
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2-sulfonatosulfanylethoxycarbonylamino)ethyl]-1H-indole
CID 3137667
3-(1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 10664257
2-(2-aminoethylsulfanyl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 84553422
4-[2-(1H-indol-3-yl)ethylamino]-4-oxobutanoate
CID 7019224
N-[2-(1H-indol-3-yl)ethyl]-2-naphthalen-1-ylacetamide
CID 20969018
3-chloro-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 588711
methyl 3-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]sulfanylpropanoate
CID 9344556
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] carbamimidothioate;hydrochloride
CID 57366284
2-[2-(1H-indol-3-yl)ethylamino]-N-(2-phenylethyl)acetamide
CID 108999978
3-(benzenesulfonamido)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 27644763
3-(dimethylsulfamoyl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 110343313
N-[2-(1H-indol-3-yl)ethyl]-3-pyrrolidin-1-ylsulfonylpropanamide
CID 110342531

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-sulfonatosulfanylacetyl)amino]ethyl]-1H-indole?
The IUPAC name of 3-[2-[(2-sulfonatosulfanylacetyl)amino]ethyl]-1H-indole (CID 3348198) is 3-[2-[(2-sulfonatosulfanylacetyl)amino]ethyl]-1H-indole.
What is the SMILES notation for 3-[2-[(2-sulfonatosulfanylacetyl)amino]ethyl]-1H-indole?
The canonical SMILES for 3-[2-[(2-sulfonatosulfanylacetyl)amino]ethyl]-1H-indole is O=C(CSS(=O)(=O)[O-])NCCc1c[nH]c2ccccc12.
What is the InChIKey of 3-[2-[(2-sulfonatosulfanylacetyl)amino]ethyl]-1H-indole?
The InChIKey is FHFNZIWTVQLHTO-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14N2O4S2/c15-12(8-19-20(16,17)18)13-6-5-9-7-14-11-4-2-1-3-10(9)11/h1-4,7,14H,5-6,8H2,(H,13,15)(H,16,17,18)/p-1.
What are the key properties of 3-[2-[(2-sulfonatosulfanylacetyl)amino]ethyl]-1H-indole?
3-[2-[(2-sulfonatosulfanylacetyl)amino]ethyl]-1H-indole has a molecular weight of 313.38 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-sulfonatosulfanylacetyl)amino]ethyl]-1H-indole is sourced from PubChem (CID 3348198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).