4-(5-acetyl-2,3,3-trimethyl-2H-indol-1-yl)butane-1-sulfonic acid

C17H25NO4S — CID 87802546

IUPAC4-(5-acetyl-2,3,3-trimethyl-2H-indol-1-yl)butane-1-sulfonic acid
SMILESCC(=O)c1ccc2c(c1)C(C)(C)C(C)N2CCCCS(=O)(=O)O
InChIInChI=1S/C17H25NO4S/c1-12(19)14-7-8-16-15(11-14)17(3,4)13(2)18(16)9-5-6-10-23(20,21)22/h7-8,11,13H,5-6,9-10H2,1-4H3,(H,20,21,22)
InChIKeyCWPDNDOHDKDWBR-UHFFFAOYSA-N
MW339.46 g/mol
LogP3.04
Rot. Bonds6

About 4-(5-acetyl-2,3,3-trimethyl-2H-indol-1-yl)butane-1-sulfonic acid

4-(5-acetyl-2,3,3-trimethyl-2H-indol-1-yl)butane-1-sulfonic acid (PubChem CID 87802546) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is 4-(5-acetyl-2,3,3-trimethyl-2H-indol-1-yl)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(5-acetyl-2,3,3-trimethyl-2H-indol-1-yl)butane-1-sulfonic acid
PubChem CID87802546
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Name4-(5-acetyl-2,3,3-trimethyl-2H-indol-1-yl)butane-1-sulfonic acid
SMILESCC(=O)c1ccc2c(c1)C(C)(C)C(C)N2CCCCS(=O)(=O)O
InChIInChI=1S/C17H25NO4S/c1-12(19)14-7-8-16-15(11-14)17(3,4)13(2)18(16)9-5-6-10-23(20,21)22/h7-8,11,13H,5-6,9-10H2,1-4H3,(H,20,21,22)
InChIKeyCWPDNDOHDKDWBR-UHFFFAOYSA-N
XLogP3.04
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.04
H-Bond Donors ≤ 51
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 4-(5-acetyl-2,3,3-trimethyl-2H-indol-1-yl)butane-1-sulfonic acid?
The IUPAC name of 4-(5-acetyl-2,3,3-trimethyl-2H-indol-1-yl)butane-1-sulfonic acid (CID 87802546) is 4-(5-acetyl-2,3,3-trimethyl-2H-indol-1-yl)butane-1-sulfonic acid.
What is the SMILES notation for 4-(5-acetyl-2,3,3-trimethyl-2H-indol-1-yl)butane-1-sulfonic acid?
The canonical SMILES for 4-(5-acetyl-2,3,3-trimethyl-2H-indol-1-yl)butane-1-sulfonic acid is CC(=O)c1ccc2c(c1)C(C)(C)C(C)N2CCCCS(=O)(=O)O.
What is the InChIKey of 4-(5-acetyl-2,3,3-trimethyl-2H-indol-1-yl)butane-1-sulfonic acid?
The InChIKey is CWPDNDOHDKDWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-12(19)14-7-8-16-15(11-14)17(3,4)13(2)18(16)9-5-6-10-23(20,21)22/h7-8,11,13H,5-6,9-10H2,1-4H3,(H,20,21,22).
What are the key properties of 4-(5-acetyl-2,3,3-trimethyl-2H-indol-1-yl)butane-1-sulfonic acid?
4-(5-acetyl-2,3,3-trimethyl-2H-indol-1-yl)butane-1-sulfonic acid has a molecular weight of 339.46 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-acetyl-2,3,3-trimethyl-2H-indol-1-yl)butane-1-sulfonic acid is sourced from PubChem (CID 87802546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).