7-methoxy-1-methylpyrido[3,4-b]indole-2-sulfonic acid

C13H12N2O4S — CID 139904465

IUPAC7-methoxy-1-methylpyrido[3,4-b]indole-2-sulfonic acid
SMILESCOc1ccc2c3ccn(S(=O)(=O)O)c(C)c-3nc2c1
InChIInChI=1S/C13H12N2O4S/c1-8-13-11(5-6-15(8)20(16,17)18)10-4-3-9(19-2)7-12(10)14-13/h3-7H,1-2H3,(H,16,17,18)
InChIKeyYAUYYACVWHFMTJ-UHFFFAOYSA-N
MW292.32 g/mol
LogP2.11
Rot. Bonds2

About 7-methoxy-1-methylpyrido[3,4-b]indole-2-sulfonic acid

7-methoxy-1-methylpyrido[3,4-b]indole-2-sulfonic acid (PubChem CID 139904465) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 7-methoxy-1-methylpyrido[3,4-b]indole-2-sulfonic acid.

Molecular Properties

Compound Name7-methoxy-1-methylpyrido[3,4-b]indole-2-sulfonic acid
PubChem CID139904465
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name7-methoxy-1-methylpyrido[3,4-b]indole-2-sulfonic acid
SMILESCOc1ccc2c3ccn(S(=O)(=O)O)c(C)c-3nc2c1
InChIInChI=1S/C13H12N2O4S/c1-8-13-11(5-6-15(8)20(16,17)18)10-4-3-9(19-2)7-12(10)14-13/h3-7H,1-2H3,(H,16,17,18)
InChIKeyYAUYYACVWHFMTJ-UHFFFAOYSA-N
XLogP2.11
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1-methylpyrido[3,4-b]indole-2-sulfonic acid?
The IUPAC name of 7-methoxy-1-methylpyrido[3,4-b]indole-2-sulfonic acid (CID 139904465) is 7-methoxy-1-methylpyrido[3,4-b]indole-2-sulfonic acid.
What is the SMILES notation for 7-methoxy-1-methylpyrido[3,4-b]indole-2-sulfonic acid?
The canonical SMILES for 7-methoxy-1-methylpyrido[3,4-b]indole-2-sulfonic acid is COc1ccc2c3ccn(S(=O)(=O)O)c(C)c-3nc2c1.
What is the InChIKey of 7-methoxy-1-methylpyrido[3,4-b]indole-2-sulfonic acid?
The InChIKey is YAUYYACVWHFMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-8-13-11(5-6-15(8)20(16,17)18)10-4-3-9(19-2)7-12(10)14-13/h3-7H,1-2H3,(H,16,17,18).
What are the key properties of 7-methoxy-1-methylpyrido[3,4-b]indole-2-sulfonic acid?
7-methoxy-1-methylpyrido[3,4-b]indole-2-sulfonic acid has a molecular weight of 292.32 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1-methylpyrido[3,4-b]indole-2-sulfonic acid is sourced from PubChem (CID 139904465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).