6-(2,3,3-trimethyl-5-sulfo-2H-indol-1-yl)hexanoic acid

C17H25NO5S — CID 18515439

IUPAC6-(2,3,3-trimethyl-5-sulfo-2H-indol-1-yl)hexanoic acid
SMILESCC1N(CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)C
InChIInChI=1S/C17H25NO5S/c1-12-17(2,3)14-11-13(24(21,22)23)8-9-15(14)18(12)10-6-4-5-7-16(19)20/h8-9,11-12H,4-7,10H2,1-3H3,(H,19,20)(H,21,22,23)
InChIKeyARGFUCSHMJJZLY-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.06
Rot. Bonds7

About 6-(2,3,3-trimethyl-5-sulfo-2H-indol-1-yl)hexanoic acid

6-(2,3,3-trimethyl-5-sulfo-2H-indol-1-yl)hexanoic acid (PubChem CID 18515439) has the molecular formula C17H25NO5S and a molecular weight of 355.46 g/mol. Its IUPAC name is 6-(2,3,3-trimethyl-5-sulfo-2H-indol-1-yl)hexanoic acid.

Molecular Properties

Compound Name6-(2,3,3-trimethyl-5-sulfo-2H-indol-1-yl)hexanoic acid
PubChem CID18515439
Molecular FormulaC17H25NO5S
Molecular Weight355.46 g/mol
Exact Mass355.15
IUPAC Name6-(2,3,3-trimethyl-5-sulfo-2H-indol-1-yl)hexanoic acid
SMILESCC1N(CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)C
InChIInChI=1S/C17H25NO5S/c1-12-17(2,3)14-11-13(24(21,22)23)8-9-15(14)18(12)10-6-4-5-7-16(19)20/h8-9,11-12H,4-7,10H2,1-3H3,(H,19,20)(H,21,22,23)
InChIKeyARGFUCSHMJJZLY-UHFFFAOYSA-N
XLogP3.06
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3,3-trimethyl-5-sulfo-2H-indol-1-yl)hexanoic acid?
The IUPAC name of 6-(2,3,3-trimethyl-5-sulfo-2H-indol-1-yl)hexanoic acid (CID 18515439) is 6-(2,3,3-trimethyl-5-sulfo-2H-indol-1-yl)hexanoic acid.
What is the SMILES notation for 6-(2,3,3-trimethyl-5-sulfo-2H-indol-1-yl)hexanoic acid?
The canonical SMILES for 6-(2,3,3-trimethyl-5-sulfo-2H-indol-1-yl)hexanoic acid is CC1N(CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)C.
What is the InChIKey of 6-(2,3,3-trimethyl-5-sulfo-2H-indol-1-yl)hexanoic acid?
The InChIKey is ARGFUCSHMJJZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5S/c1-12-17(2,3)14-11-13(24(21,22)23)8-9-15(14)18(12)10-6-4-5-7-16(19)20/h8-9,11-12H,4-7,10H2,1-3H3,(H,19,20)(H,21,22,23).
What are the key properties of 6-(2,3,3-trimethyl-5-sulfo-2H-indol-1-yl)hexanoic acid?
6-(2,3,3-trimethyl-5-sulfo-2H-indol-1-yl)hexanoic acid has a molecular weight of 355.46 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3,3-trimethyl-5-sulfo-2H-indol-1-yl)hexanoic acid is sourced from PubChem (CID 18515439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).