4-[2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid

C17H24NO5S+ — CID 87293145

IUPAC4-[2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid
SMILESCC1=[N+](CCCS(=O)(=O)O)c2ccccc2C1(C)CCCC(=O)O
InChIInChI=1S/C17H23NO5S/c1-13-17(2,10-5-9-16(19)20)14-7-3-4-8-15(14)18(13)11-6-12-24(21,22)23/h3-4,7-8H,5-6,9-12H2,1-2H3,(H-,19,20,21,22,23)/p+1
InChIKeyMFRWEQKGXDFBBH-UHFFFAOYSA-O
MW354.45 g/mol
LogP2.60
Rot. Bonds8

About 4-[2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid

4-[2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid (PubChem CID 87293145) has the molecular formula C17H24NO5S+ and a molecular weight of 354.45 g/mol. Its IUPAC name is 4-[2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid
PubChem CID87293145
Molecular FormulaC17H24NO5S+
Molecular Weight354.45 g/mol
Exact Mass354.14
IUPAC Name4-[2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid
SMILESCC1=[N+](CCCS(=O)(=O)O)c2ccccc2C1(C)CCCC(=O)O
InChIInChI=1S/C17H23NO5S/c1-13-17(2,10-5-9-16(19)20)14-7-3-4-8-15(14)18(13)11-6-12-24(21,22)23/h3-4,7-8H,5-6,9-12H2,1-2H3,(H-,19,20,21,22,23)/p+1
InChIKeyMFRWEQKGXDFBBH-UHFFFAOYSA-O
XLogP2.60
TPSA94.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-(3-butyl-2,3-dimethylindol-1-ium-1-yl)propane-1-sulfonic acid
CID 89409626
4-[2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid
CID 59422446
3-(3-carboxypropyl)-2,3-dimethyl-5-sulfonato-1-(3-sulfopropyl)-3H-indolium sodium salt
CID 87497882
1-(5-carboxypentyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate
CID 172756215
3-(3,3-diethyl-2-methylindol-1-ium-1-yl)propane-1-sulfonic acid
CID 147781171
6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid iodide
CID 68533817
4-[2-[7-[3-(3-carboxypropyl)-3-methyl-1-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butanoic acid
CID 54055848
3-(6-hydroxyhexyl)-2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 87761646
1-(5-carboxypentyl)-1,2-dimethyl-8-sulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-sulfonate
CID 59855473
sodium 3-[2-[(E)-2-anilinoethenyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid
CID 86639981
1-(2-methoxyethyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate
CID 172863311
4-[3-(3-carboxypropyl)-2-[7-[3-(3-carboxypropyl)-3-methyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindol-1-yl]butane-1-sulfonate
CID 172762435

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid?
The IUPAC name of 4-[2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid (CID 87293145) is 4-[2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid.
What is the SMILES notation for 4-[2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid?
The canonical SMILES for 4-[2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid is CC1=[N+](CCCS(=O)(=O)O)c2ccccc2C1(C)CCCC(=O)O.
What is the InChIKey of 4-[2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid?
The InChIKey is MFRWEQKGXDFBBH-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H23NO5S/c1-13-17(2,10-5-9-16(19)20)14-7-3-4-8-15(14)18(13)11-6-12-24(21,22)23/h3-4,7-8H,5-6,9-12H2,1-2H3,(H-,19,20,21,22,23)/p+1.
What are the key properties of 4-[2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid?
4-[2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid has a molecular weight of 354.45 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid is sourced from PubChem (CID 87293145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).