2-methyl-1H-indole-3-sulfonic acid

C9H9NO3S — CID 54301014

IUPAC2-methyl-1H-indole-3-sulfonic acid
SMILESCc1[nH]c2ccccc2c1S(=O)(=O)O
InChIInChI=1S/C9H9NO3S/c1-6-9(14(11,12)13)7-4-2-3-5-8(7)10-6/h2-5,10H,1H3,(H,11,12,13)
InChIKeySEDXNCXZIRDBOV-UHFFFAOYSA-N
MW211.24 g/mol
LogP1.72
Rot. Bonds1

About 2-methyl-1H-indole-3-sulfonic acid

2-methyl-1H-indole-3-sulfonic acid (PubChem CID 54301014) has the molecular formula C9H9NO3S and a molecular weight of 211.24 g/mol. Its IUPAC name is 2-methyl-1H-indole-3-sulfonic acid.

Molecular Properties

Compound Name2-methyl-1H-indole-3-sulfonic acid
PubChem CID54301014
Molecular FormulaC9H9NO3S
Molecular Weight211.24 g/mol
Exact Mass211.03
IUPAC Name2-methyl-1H-indole-3-sulfonic acid
SMILESCc1[nH]c2ccccc2c1S(=O)(=O)O
InChIInChI=1S/C9H9NO3S/c1-6-9(14(11,12)13)7-4-2-3-5-8(7)10-6/h2-5,10H,1H3,(H,11,12,13)
InChIKeySEDXNCXZIRDBOV-UHFFFAOYSA-N
XLogP1.72
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9H-carbazole;ethanol;methanesulfonic acid
CID 174896622
9H-carbazole;4-methylbenzenesulfonic acid
CID 173038183
9H-carbazole-3,4-disulfonic acid
CID 87743227
2-hydroxy-9H-carbazole-1-sulfonic acid
CID 139685284
(E)-4-(2-methyl-1H-indol-3-yl)but-3-en-2-one
CID 960498
1-tert-butyl-3-[2-[(2-methyl-1H-indol-3-yl)sulfonyl]ethyl]urea
CID 16917994
16-methyltetracyclo[11.2.1.06,15.08,14]hexadeca-1(16),2,4,6,8,10,12,14-octaene-7-sulfonic acid
CID 15277895
(E)-4-(2-methyl-1H-indol-3-yl)pent-3-en-2-one
CID 66575320
CID 170645728
CID 170645728
1-[2-[(2-methyl-1H-indol-3-yl)sulfonyl]ethyl]-3-(2-methylphenyl)urea
CID 16918036
4,4-bis(2-methyl-1H-indol-3-yl)but-3-en-2-one
CID 134840474
2,3-dimethyl-1H-indole;molecular hydrogen
CID 142083168

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1H-indole-3-sulfonic acid?
The IUPAC name of 2-methyl-1H-indole-3-sulfonic acid (CID 54301014) is 2-methyl-1H-indole-3-sulfonic acid.
What is the SMILES notation for 2-methyl-1H-indole-3-sulfonic acid?
The canonical SMILES for 2-methyl-1H-indole-3-sulfonic acid is Cc1[nH]c2ccccc2c1S(=O)(=O)O.
What is the InChIKey of 2-methyl-1H-indole-3-sulfonic acid?
The InChIKey is SEDXNCXZIRDBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3S/c1-6-9(14(11,12)13)7-4-2-3-5-8(7)10-6/h2-5,10H,1H3,(H,11,12,13).
What are the key properties of 2-methyl-1H-indole-3-sulfonic acid?
2-methyl-1H-indole-3-sulfonic acid has a molecular weight of 211.24 g/mol, XLogP of 1.72, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1H-indole-3-sulfonic acid is sourced from PubChem (CID 54301014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).