1-(1H-indol-3-ylmethylamino)ethanesulfonic acid

C11H14N2O3S — CID 177255984

IUPAC1-(1H-indol-3-ylmethylamino)ethanesulfonic acid
SMILESCC(NCc1c[nH]c2ccccc12)S(=O)(=O)O
InChIInChI=1S/C11H14N2O3S/c1-8(17(14,15)16)12-6-9-7-13-11-5-3-2-4-10(9)11/h2-5,7-8,12-13H,6H2,1H3,(H,14,15,16)
InChIKeyMLNJAPITTAIQGN-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.49
Rot. Bonds4

About 1-(1H-indol-3-ylmethylamino)ethanesulfonic acid

1-(1H-indol-3-ylmethylamino)ethanesulfonic acid (PubChem CID 177255984) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 1-(1H-indol-3-ylmethylamino)ethanesulfonic acid.

Molecular Properties

Compound Name1-(1H-indol-3-ylmethylamino)ethanesulfonic acid
PubChem CID177255984
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name1-(1H-indol-3-ylmethylamino)ethanesulfonic acid
SMILESCC(NCc1c[nH]c2ccccc12)S(=O)(=O)O
InChIInChI=1S/C11H14N2O3S/c1-8(17(14,15)16)12-6-9-7-13-11-5-3-2-4-10(9)11/h2-5,7-8,12-13H,6H2,1H3,(H,14,15,16)
InChIKeyMLNJAPITTAIQGN-UHFFFAOYSA-N
XLogP1.49
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-indol-3-ylmethylamino)propanoic acid
CID 62324113
(2R)-2-(1H-indol-3-ylmethylamino)propan-1-ol
CID 114985544
2-(1H-indol-3-ylmethylamino)-N-methylpropanamide
CID 61057745
(2R)-N-(1H-indol-3-ylmethyl)butan-2-amine
CID 92864086
2-(1H-indol-3-ylmethylamino)propanenitrile
CID 115130152
(1R)-N-(1H-indol-3-ylmethyl)-1-pyridin-4-ylethanamine
CID 81406304
barium(2+);1H-indol-3-ylmethanesulfonic acid
CID 54605499
1-(3-chlorophenyl)-N-(1H-indol-3-ylmethyl)ethanamine
CID 60664434
N-[(2S)-2-hydroxypropyl]-2-(1H-indol-3-yl)acetamide
CID 39248120
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;methanesulfonic acid
CID 121440286
N-(1H-indol-3-ylmethyl)-1-(2-methoxyphenyl)ethanamine
CID 60663811
(1R)-N-(1H-indol-3-ylmethyl)-1-(2-methoxyphenyl)ethanamine
CID 81389478

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-ylmethylamino)ethanesulfonic acid?
The IUPAC name of 1-(1H-indol-3-ylmethylamino)ethanesulfonic acid (CID 177255984) is 1-(1H-indol-3-ylmethylamino)ethanesulfonic acid.
What is the SMILES notation for 1-(1H-indol-3-ylmethylamino)ethanesulfonic acid?
The canonical SMILES for 1-(1H-indol-3-ylmethylamino)ethanesulfonic acid is CC(NCc1c[nH]c2ccccc12)S(=O)(=O)O.
What is the InChIKey of 1-(1H-indol-3-ylmethylamino)ethanesulfonic acid?
The InChIKey is MLNJAPITTAIQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-8(17(14,15)16)12-6-9-7-13-11-5-3-2-4-10(9)11/h2-5,7-8,12-13H,6H2,1H3,(H,14,15,16).
What are the key properties of 1-(1H-indol-3-ylmethylamino)ethanesulfonic acid?
1-(1H-indol-3-ylmethylamino)ethanesulfonic acid has a molecular weight of 254.31 g/mol, XLogP of 1.49, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-ylmethylamino)ethanesulfonic acid is sourced from PubChem (CID 177255984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).