3-[(3-ethylazulen-1-yl)methylidene]-2-oxo-1H-indole-5-sulfonic acid

C21H17NO4S — CID 87504991

IUPAC3-[(3-ethylazulen-1-yl)methylidene]-2-oxo-1H-indole-5-sulfonic acid
SMILESCCc1cc(C=C2C(=O)Nc3ccc(S(=O)(=O)O)cc32)c2cccccc1-2
InChIInChI=1S/C21H17NO4S/c1-2-13-10-14(17-7-5-3-4-6-16(13)17)11-19-18-12-15(27(24,25)26)8-9-20(18)22-21(19)23/h3-12H,2H2,1H3,(H,22,23)(H,24,25,26)
InChIKeyCPYBPWLJSSQGMF-UHFFFAOYSA-N
MW379.44 g/mol
LogP4.09
Rot. Bonds3

About 3-[(3-ethylazulen-1-yl)methylidene]-2-oxo-1H-indole-5-sulfonic acid

3-[(3-ethylazulen-1-yl)methylidene]-2-oxo-1H-indole-5-sulfonic acid (PubChem CID 87504991) has the molecular formula C21H17NO4S and a molecular weight of 379.44 g/mol. Its IUPAC name is 3-[(3-ethylazulen-1-yl)methylidene]-2-oxo-1H-indole-5-sulfonic acid.

Molecular Properties

Compound Name3-[(3-ethylazulen-1-yl)methylidene]-2-oxo-1H-indole-5-sulfonic acid
PubChem CID87504991
Molecular FormulaC21H17NO4S
Molecular Weight379.44 g/mol
Exact Mass379.09
IUPAC Name3-[(3-ethylazulen-1-yl)methylidene]-2-oxo-1H-indole-5-sulfonic acid
SMILESCCc1cc(C=C2C(=O)Nc3ccc(S(=O)(=O)O)cc32)c2cccccc1-2
InChIInChI=1S/C21H17NO4S/c1-2-13-10-14(17-7-5-3-4-6-16(13)17)11-19-18-12-15(27(24,25)26)8-9-20(18)22-21(19)23/h3-12H,2H2,1H3,(H,22,23)(H,24,25,26)
InChIKeyCPYBPWLJSSQGMF-UHFFFAOYSA-N
XLogP4.09
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethylazulen-1-yl)methylidene]-2-oxo-1H-indole-5-sulfonic acid?
The IUPAC name of 3-[(3-ethylazulen-1-yl)methylidene]-2-oxo-1H-indole-5-sulfonic acid (CID 87504991) is 3-[(3-ethylazulen-1-yl)methylidene]-2-oxo-1H-indole-5-sulfonic acid.
What is the SMILES notation for 3-[(3-ethylazulen-1-yl)methylidene]-2-oxo-1H-indole-5-sulfonic acid?
The canonical SMILES for 3-[(3-ethylazulen-1-yl)methylidene]-2-oxo-1H-indole-5-sulfonic acid is CCc1cc(C=C2C(=O)Nc3ccc(S(=O)(=O)O)cc32)c2cccccc1-2.
What is the InChIKey of 3-[(3-ethylazulen-1-yl)methylidene]-2-oxo-1H-indole-5-sulfonic acid?
The InChIKey is CPYBPWLJSSQGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4S/c1-2-13-10-14(17-7-5-3-4-6-16(13)17)11-19-18-12-15(27(24,25)26)8-9-20(18)22-21(19)23/h3-12H,2H2,1H3,(H,22,23)(H,24,25,26).
What are the key properties of 3-[(3-ethylazulen-1-yl)methylidene]-2-oxo-1H-indole-5-sulfonic acid?
3-[(3-ethylazulen-1-yl)methylidene]-2-oxo-1H-indole-5-sulfonic acid has a molecular weight of 379.44 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethylazulen-1-yl)methylidene]-2-oxo-1H-indole-5-sulfonic acid is sourced from PubChem (CID 87504991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).