1,2-dimethylindole-3-sulfonic acid;pyridin-1-ium

C15H17N2O3S+ — CID 160523045

IUPAC1,2-dimethylindole-3-sulfonic acid;pyridin-1-ium
SMILESCc1c(S(=O)(=O)O)c2ccccc2n1C.c1cc[nH+]cc1
InChIInChI=1S/C10H11NO3S.C5H5N/c1-7-10(15(12,13)14)8-5-3-4-6-9(8)11(7)2;1-2-4-6-5-3-1/h3-6H,1-2H3,(H,12,13,14);1-5H/p+1
InChIKeyURKVYKZBYXVHGW-UHFFFAOYSA-O
MW305.38 g/mol
LogP2.23
Rot. Bonds1

About 1,2-dimethylindole-3-sulfonic acid;pyridin-1-ium

1,2-dimethylindole-3-sulfonic acid;pyridin-1-ium (PubChem CID 160523045) has the molecular formula C15H17N2O3S+ and a molecular weight of 305.38 g/mol. Its IUPAC name is 1,2-dimethylindole-3-sulfonic acid;pyridin-1-ium.

Molecular Properties

Compound Name1,2-dimethylindole-3-sulfonic acid;pyridin-1-ium
PubChem CID160523045
Molecular FormulaC15H17N2O3S+
Molecular Weight305.38 g/mol
Exact Mass305.10
IUPAC Name1,2-dimethylindole-3-sulfonic acid;pyridin-1-ium
SMILESCc1c(S(=O)(=O)O)c2ccccc2n1C.c1cc[nH+]cc1
InChIInChI=1S/C10H11NO3S.C5H5N/c1-7-10(15(12,13)14)8-5-3-4-6-9(8)11(7)2;1-2-4-6-5-3-1/h3-6H,1-2H3,(H,12,13,14);1-5H/p+1
InChIKeyURKVYKZBYXVHGW-UHFFFAOYSA-O
XLogP2.23
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.23
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

1,2-dimethylindole-3-sulfonyl fluoride
CID 82287934
2-(1,2-dimethylindol-3-yl)sulfonylacetic acid
CID 82487302
2-[(1,2-dimethylindol-3-yl)sulfonyl-methylamino]propanoic acid
CID 122069004
2-[(1,2-dimethylindol-3-yl)sulfonyl-propan-2-ylamino]acetic acid
CID 122072175
2-[(1,2-dimethylindol-3-yl)sulfonyl-propylamino]acetic acid
CID 122071246
1-methyl-3-methylsulfonyl-2-phenylindole
CID 102275352
(2R)-2-[(1,2-dimethylindol-3-yl)sulfonylamino]-4-methylpentanoic acid
CID 122069299
ethane;3-hydroxy-1,2-dimethylquinolin-4-one
CID 91289410
1-[2-(1,2-dimethylindol-3-yl)sulfonylethyl]-3-phenylurea
CID 16918046
5-(1,2-dimethylindol-3-yl)sulfonyl-2-methylaniline
CID 57152903
1-(1,2-dimethylindol-3-yl)sulfonylpiperidine-3-carboxylic acid
CID 122070303
1-[2-(1,2-dimethylindol-3-yl)sulfonylethyl]-3-(2-phenylethyl)urea
CID 16918063

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethylindole-3-sulfonic acid;pyridin-1-ium?
The IUPAC name of 1,2-dimethylindole-3-sulfonic acid;pyridin-1-ium (CID 160523045) is 1,2-dimethylindole-3-sulfonic acid;pyridin-1-ium.
What is the SMILES notation for 1,2-dimethylindole-3-sulfonic acid;pyridin-1-ium?
The canonical SMILES for 1,2-dimethylindole-3-sulfonic acid;pyridin-1-ium is Cc1c(S(=O)(=O)O)c2ccccc2n1C.c1cc[nH+]cc1.
What is the InChIKey of 1,2-dimethylindole-3-sulfonic acid;pyridin-1-ium?
The InChIKey is URKVYKZBYXVHGW-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H11NO3S.C5H5N/c1-7-10(15(12,13)14)8-5-3-4-6-9(8)11(7)2;1-2-4-6-5-3-1/h3-6H,1-2H3,(H,12,13,14);1-5H/p+1.
What are the key properties of 1,2-dimethylindole-3-sulfonic acid;pyridin-1-ium?
1,2-dimethylindole-3-sulfonic acid;pyridin-1-ium has a molecular weight of 305.38 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethylindole-3-sulfonic acid;pyridin-1-ium is sourced from PubChem (CID 160523045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).