3-[2-(2-sulfonatosulfanylethoxycarbonylamino)ethyl]-1H-indole

C13H15N2O5S2- — CID 3137667

IUPAC3-[2-(2-sulfonatosulfanylethoxycarbonylamino)ethyl]-1H-indole
SMILESO=C(NCCc1c[nH]c2ccccc12)OCCSS(=O)(=O)[O-]
InChIInChI=1S/C13H16N2O5S2/c16-13(20-7-8-21-22(17,18)19)14-6-5-10-9-15-12-4-2-1-3-11(10)12/h1-4,9,15H,5-8H2,(H,14,16)(H,17,18,19)/p-1
InChIKeyXFENHISFALICPX-UHFFFAOYSA-M
MW343.41 g/mol
LogP1.63
Rot. Bonds7

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

3-[2-(2-sulfonatosulfanylethoxycarbonylamino)ethyl]-1H-indole (PubChem CID 3137667) has the molecular formula C13H15N2O5S2- and a molecular weight of 343.41 g/mol. Its IUPAC name is 3-[2-(2-sulfonatosulfanylethoxycarbonylamino)ethyl]-1H-indole.

Molecular Properties

Compound Name3-[2-(2-sulfonatosulfanylethoxycarbonylamino)ethyl]-1H-indole
PubChem CID3137667
Molecular FormulaC13H15N2O5S2-
Molecular Weight343.41 g/mol
Exact Mass343.04
IUPAC Name3-[2-(2-sulfonatosulfanylethoxycarbonylamino)ethyl]-1H-indole
SMILESO=C(NCCc1c[nH]c2ccccc12)OCCSS(=O)(=O)[O-]
InChIInChI=1S/C13H16N2O5S2/c16-13(20-7-8-21-22(17,18)19)14-6-5-10-9-15-12-4-2-1-3-11(10)12/h1-4,9,15H,5-8H2,(H,14,16)(H,17,18,19)/p-1
InChIKeyXFENHISFALICPX-UHFFFAOYSA-M
XLogP1.63
TPSA111.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(2-sulfonatosulfanylacetyl)amino]ethyl]-1H-indole
CID 3348198
(2-nitrophenyl)methyl N-[2-(1H-indol-3-yl)ethyl]carbamate
CID 24807702
3-[2-(phenylmethoxycarbonylamino)ethyl]-1H-indole-5-sulfonic acid
CID 163199434
1-[2-(1H-indol-3-yl)ethyl]-3-(4-sulfamoylphenyl)urea
CID 24650587
1-N,4-N-bis[2-(1H-indol-3-yl)ethyl]benzene-1,4-dicarboxamide
CID 42988811
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
ethyl 2-[2-(1H-indol-3-yl)ethylamino]-2-oxoacetate
CID 28710187
1-(2-hydroxyethyl)-3-[2-(1H-indol-3-yl)ethyl]urea
CID 110894130
ethane-1,2-diamine;N-[2-(1H-indol-3-yl)ethyl]-2-pyridin-4-ylacetamide;platinum
CID 142609872
(3-methylcyclohexa-1,5-dien-1-yl)methyl N-[2-(1H-indol-3-yl)ethyl]carbamate
CID 143132630
sodium 5-methoxy-3-[2-(3-sulfonatosulfanylpropanoylamino)ethyl]-1H-indole
CID 23704768

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-sulfonatosulfanylethoxycarbonylamino)ethyl]-1H-indole?
The IUPAC name of 3-[2-(2-sulfonatosulfanylethoxycarbonylamino)ethyl]-1H-indole (CID 3137667) is 3-[2-(2-sulfonatosulfanylethoxycarbonylamino)ethyl]-1H-indole.
What is the SMILES notation for 3-[2-(2-sulfonatosulfanylethoxycarbonylamino)ethyl]-1H-indole?
The canonical SMILES for 3-[2-(2-sulfonatosulfanylethoxycarbonylamino)ethyl]-1H-indole is O=C(NCCc1c[nH]c2ccccc12)OCCSS(=O)(=O)[O-].
What is the InChIKey of 3-[2-(2-sulfonatosulfanylethoxycarbonylamino)ethyl]-1H-indole?
The InChIKey is XFENHISFALICPX-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16N2O5S2/c16-13(20-7-8-21-22(17,18)19)14-6-5-10-9-15-12-4-2-1-3-11(10)12/h1-4,9,15H,5-8H2,(H,14,16)(H,17,18,19)/p-1.
What are the key properties of 3-[2-(2-sulfonatosulfanylethoxycarbonylamino)ethyl]-1H-indole?
3-[2-(2-sulfonatosulfanylethoxycarbonylamino)ethyl]-1H-indole has a molecular weight of 343.41 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-sulfonatosulfanylethoxycarbonylamino)ethyl]-1H-indole is sourced from PubChem (CID 3137667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).