1-methyl-2,3-dihydroindole-5-sulfonic acid

C9H11NO3S — CID 57117417

IUPAC1-methyl-2,3-dihydroindole-5-sulfonic acid
SMILESCN1CCc2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C9H11NO3S/c1-10-5-4-7-6-8(14(11,12)13)2-3-9(7)10/h2-3,6H,4-5H2,1H3,(H,11,12,13)
InChIKeyXRIFQZNKHKBMOZ-UHFFFAOYSA-N
MW213.26 g/mol
LogP0.93
Rot. Bonds1

About 1-methyl-2,3-dihydroindole-5-sulfonic acid

1-methyl-2,3-dihydroindole-5-sulfonic acid (PubChem CID 57117417) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is 1-methyl-2,3-dihydroindole-5-sulfonic acid.

Molecular Properties

Compound Name1-methyl-2,3-dihydroindole-5-sulfonic acid
PubChem CID57117417
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name1-methyl-2,3-dihydroindole-5-sulfonic acid
SMILESCN1CCc2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C9H11NO3S/c1-10-5-4-7-6-8(14(11,12)13)2-3-9(7)10/h2-3,6H,4-5H2,1H3,(H,11,12,13)
InChIKeyXRIFQZNKHKBMOZ-UHFFFAOYSA-N
XLogP0.93
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-5-methylsulfonyl-2,3-dihydroindole
CID 90176022
1-methyl-6-methylsulfonyl-3,4-dihydro-2H-quinoline
CID 118445980
sodium;hydride;1-methyl-3,4-dihydro-2H-quinoline-7-sulfonic acid
CID 173415123
ethane;1-(1-methyl-2,3-dihydroindol-5-yl)ethanone
CID 91428758
1-acetyl-N-hydroxy-2,3-dihydroindole-5-sulfonamide
CID 82088952
5-bromo-1-methyl-2,3-dihydroindole
CID 19361435
1-acetyl-2,3-dihydroindole-5-sulfonohydrazide
CID 43476939
N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-4-methylbenzenesulfonamide
CID 90582352
(1-methyl-2,3-dihydroindol-5-yl)hydrazine
CID 116997170
sodium 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate
CID 112704982
(1-acetyl-2,3-dihydroindol-5-yl)sulfonylformamide
CID 117038028
N-(1-methyl-2,3-dihydroindol-5-yl)-1,3-benzodioxole-5-sulfonamide
CID 110729382

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,3-dihydroindole-5-sulfonic acid?
The IUPAC name of 1-methyl-2,3-dihydroindole-5-sulfonic acid (CID 57117417) is 1-methyl-2,3-dihydroindole-5-sulfonic acid.
What is the SMILES notation for 1-methyl-2,3-dihydroindole-5-sulfonic acid?
The canonical SMILES for 1-methyl-2,3-dihydroindole-5-sulfonic acid is CN1CCc2cc(S(=O)(=O)O)ccc21.
What is the InChIKey of 1-methyl-2,3-dihydroindole-5-sulfonic acid?
The InChIKey is XRIFQZNKHKBMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-10-5-4-7-6-8(14(11,12)13)2-3-9(7)10/h2-3,6H,4-5H2,1H3,(H,11,12,13).
What are the key properties of 1-methyl-2,3-dihydroindole-5-sulfonic acid?
1-methyl-2,3-dihydroindole-5-sulfonic acid has a molecular weight of 213.26 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,3-dihydroindole-5-sulfonic acid is sourced from PubChem (CID 57117417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).