5-(3-methylbut-2-enyl)-1H-indole-3-carboxylic acid

C14H15NO2 — CID 24828122

IUPAC5-(3-methylbut-2-enyl)-1H-indole-3-carboxylic acid
SMILESCC(C)=CCc1ccc2[nH]cc(C(=O)O)c2c1
InChIInChI=1S/C14H15NO2/c1-9(2)3-4-10-5-6-13-11(7-10)12(8-15-13)14(16)17/h3,5-8,15H,4H2,1-2H3,(H,16,17)
InChIKeyQQVACXOIVZONIF-UHFFFAOYSA-N
MW229.28 g/mol
LogP3.37
Rot. Bonds3

About 5-(3-methylbut-2-enyl)-1H-indole-3-carboxylic acid

5-(3-methylbut-2-enyl)-1H-indole-3-carboxylic acid (PubChem CID 24828122) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 5-(3-methylbut-2-enyl)-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-methylbut-2-enyl)-1H-indole-3-carboxylic acid
PubChem CID24828122
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name5-(3-methylbut-2-enyl)-1H-indole-3-carboxylic acid
SMILESCC(C)=CCc1ccc2[nH]cc(C(=O)O)c2c1
InChIInChI=1S/C14H15NO2/c1-9(2)3-4-10-5-6-13-11(7-10)12(8-15-13)14(16)17/h3,5-8,15H,4H2,1-2H3,(H,16,17)
InChIKeyQQVACXOIVZONIF-UHFFFAOYSA-N
XLogP3.37
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylbut-2-enyl)-1H-indole-3-carboxylic acid?
The IUPAC name of 5-(3-methylbut-2-enyl)-1H-indole-3-carboxylic acid (CID 24828122) is 5-(3-methylbut-2-enyl)-1H-indole-3-carboxylic acid.
What is the SMILES notation for 5-(3-methylbut-2-enyl)-1H-indole-3-carboxylic acid?
The canonical SMILES for 5-(3-methylbut-2-enyl)-1H-indole-3-carboxylic acid is CC(C)=CCc1ccc2[nH]cc(C(=O)O)c2c1.
What is the InChIKey of 5-(3-methylbut-2-enyl)-1H-indole-3-carboxylic acid?
The InChIKey is QQVACXOIVZONIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-9(2)3-4-10-5-6-13-11(7-10)12(8-15-13)14(16)17/h3,5-8,15H,4H2,1-2H3,(H,16,17).
What are the key properties of 5-(3-methylbut-2-enyl)-1H-indole-3-carboxylic acid?
5-(3-methylbut-2-enyl)-1H-indole-3-carboxylic acid has a molecular weight of 229.28 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbut-2-enyl)-1H-indole-3-carboxylic acid is sourced from PubChem (CID 24828122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).