4-(1H-indol-3-yl)butanoate

C12H12NO2- — CID 3702659

IUPAC4-(1H-indol-3-yl)butanoate
SMILESO=C([O-])CCCc1c[nH]c2ccccc12
InChIInChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)/p-1
InChIKeyJTEDVYBZBROSJT-UHFFFAOYSA-M
MW202.23 g/mol
LogP1.24
Rot. Bonds4

About 4-(1H-indol-3-yl)butanoate

4-(1H-indol-3-yl)butanoate (PubChem CID 3702659) has the molecular formula C12H12NO2- and a molecular weight of 202.23 g/mol. Its IUPAC name is 4-(1H-indol-3-yl)butanoate.

Molecular Properties

Compound Name4-(1H-indol-3-yl)butanoate
PubChem CID3702659
Molecular FormulaC12H12NO2-
Molecular Weight202.23 g/mol
Exact Mass202.09
IUPAC Name4-(1H-indol-3-yl)butanoate
SMILESO=C([O-])CCCc1c[nH]c2ccccc12
InChIInChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)/p-1
InChIKeyJTEDVYBZBROSJT-UHFFFAOYSA-M
XLogP1.24
TPSA55.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-3-yl)butanoate?
The IUPAC name of 4-(1H-indol-3-yl)butanoate (CID 3702659) is 4-(1H-indol-3-yl)butanoate.
What is the SMILES notation for 4-(1H-indol-3-yl)butanoate?
The canonical SMILES for 4-(1H-indol-3-yl)butanoate is O=C([O-])CCCc1c[nH]c2ccccc12.
What is the InChIKey of 4-(1H-indol-3-yl)butanoate?
The InChIKey is JTEDVYBZBROSJT-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)/p-1.
What are the key properties of 4-(1H-indol-3-yl)butanoate?
4-(1H-indol-3-yl)butanoate has a molecular weight of 202.23 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indol-3-yl)butanoate is sourced from PubChem (CID 3702659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).