4-(1H-indol-3-yl)butanoic acid

C12H13NO2 — CID 8617

IUPAC4-(1H-indol-3-yl)butanoic acid
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)
InChIKeyJTEDVYBZBROSJT-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.58
Rot. Bonds4

About 4-(1H-indol-3-yl)butanoic acid

4-(1H-indol-3-yl)butanoic acid (PubChem CID 8617) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 4-(1H-indol-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(1H-indol-3-yl)butanoic acid
PubChem CID8617
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name4-(1H-indol-3-yl)butanoic acid
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)
InChIKeyJTEDVYBZBROSJT-UHFFFAOYSA-N
XLogP2.58
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-3-yl)butanoic acid?
The IUPAC name of 4-(1H-indol-3-yl)butanoic acid (CID 8617) is 4-(1H-indol-3-yl)butanoic acid.
What is the SMILES notation for 4-(1H-indol-3-yl)butanoic acid?
The canonical SMILES for 4-(1H-indol-3-yl)butanoic acid is O=C(O)CCCc1c[nH]c2ccccc12.
What is the InChIKey of 4-(1H-indol-3-yl)butanoic acid?
The InChIKey is JTEDVYBZBROSJT-UHFFFAOYSA-N. 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).
What are the key properties of 4-(1H-indol-3-yl)butanoic acid?
4-(1H-indol-3-yl)butanoic acid has a molecular weight of 203.24 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indol-3-yl)butanoic acid is sourced from PubChem (CID 8617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).