ethanesulfonic acid;methyl 1H-indole-6-carboxylate

C12H15NO5S — CID 175802798

IUPACethanesulfonic acid;methyl 1H-indole-6-carboxylate
SMILESCCS(=O)(=O)O.COC(=O)c1ccc2cc[nH]c2c1
InChIInChI=1S/C10H9NO2.C2H6O3S/c1-13-10(12)8-3-2-7-4-5-11-9(7)6-8;1-2-6(3,4)5/h2-6,11H,1H3;2H2,1H3,(H,3,4,5)
InChIKeyWNDAEJODJMONFG-UHFFFAOYSA-N
MW285.32 g/mol
LogP1.85
Rot. Bonds2

About ethanesulfonic acid;methyl 1H-indole-6-carboxylate

ethanesulfonic acid;methyl 1H-indole-6-carboxylate (PubChem CID 175802798) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is ethanesulfonic acid;methyl 1H-indole-6-carboxylate.

Molecular Properties

Compound Nameethanesulfonic acid;methyl 1H-indole-6-carboxylate
PubChem CID175802798
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Nameethanesulfonic acid;methyl 1H-indole-6-carboxylate
SMILESCCS(=O)(=O)O.COC(=O)c1ccc2cc[nH]c2c1
InChIInChI=1S/C10H9NO2.C2H6O3S/c1-13-10(12)8-3-2-7-4-5-11-9(7)6-8;1-2-6(3,4)5/h2-6,11H,1H3;2H2,1H3,(H,3,4,5)
InChIKeyWNDAEJODJMONFG-UHFFFAOYSA-N
XLogP1.85
TPSA96.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methanesulfonic acid;methyl 1H-indole-6-carboxylate
CID 174921301
methyl 4-(1H-indole-6-carbonylamino)benzoate
CID 46460139
chloro 1H-indole-6-carboxylate
CID 175606503
methyl 1H-indole-5-carboxylate;pyridine
CID 175088239
ethane;1H-indole-6-carboxylic acid
CID 142472960
N-(4-methoxybutan-2-yl)-1H-indole-6-carboxamide
CID 62640630
N-butan-2-yl-1H-indole-6-carboxamide
CID 47190406
methyl (2R,3R)-2-(1H-indole-6-carbonylamino)-3-methylpentanoate
CID 95357359
N-[2-(2-methoxyethylamino)ethyl]-1H-indole-6-carboxamide
CID 83040136
ethane;methyl naphthalene-2-carboxylate
CID 143895262
hexyl 1H-indole-5-carboxylate
CID 90708672
N-[(2R)-1-hydroxybutan-2-yl]-1H-indole-6-carboxamide
CID 103920171

Frequently Asked Questions

What is the IUPAC name of ethanesulfonic acid;methyl 1H-indole-6-carboxylate?
The IUPAC name of ethanesulfonic acid;methyl 1H-indole-6-carboxylate (CID 175802798) is ethanesulfonic acid;methyl 1H-indole-6-carboxylate.
What is the SMILES notation for ethanesulfonic acid;methyl 1H-indole-6-carboxylate?
The canonical SMILES for ethanesulfonic acid;methyl 1H-indole-6-carboxylate is CCS(=O)(=O)O.COC(=O)c1ccc2cc[nH]c2c1.
What is the InChIKey of ethanesulfonic acid;methyl 1H-indole-6-carboxylate?
The InChIKey is WNDAEJODJMONFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2.C2H6O3S/c1-13-10(12)8-3-2-7-4-5-11-9(7)6-8;1-2-6(3,4)5/h2-6,11H,1H3;2H2,1H3,(H,3,4,5).
What are the key properties of ethanesulfonic acid;methyl 1H-indole-6-carboxylate?
ethanesulfonic acid;methyl 1H-indole-6-carboxylate has a molecular weight of 285.32 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethanesulfonic acid;methyl 1H-indole-6-carboxylate is sourced from PubChem (CID 175802798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).