2-[1-(3-cyanopropyl)indol-3-yl]acetic acid

C14H14N2O2 — CID 28599811

IUPAC2-[1-(3-cyanopropyl)indol-3-yl]acetic acid
SMILESN#CCCCn1cc(CC(=O)O)c2ccccc21
InChIInChI=1S/C14H14N2O2/c15-7-3-4-8-16-10-11(9-14(17)18)12-5-1-2-6-13(12)16/h1-2,5-6,10H,3-4,8-9H2,(H,17,18)
InChIKeyHFXLNGVZEBKLHO-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.57
Rot. Bonds5

About 2-[1-(3-cyanopropyl)indol-3-yl]acetic acid

2-[1-(3-cyanopropyl)indol-3-yl]acetic acid (PubChem CID 28599811) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 2-[1-(3-cyanopropyl)indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-cyanopropyl)indol-3-yl]acetic acid
PubChem CID28599811
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name2-[1-(3-cyanopropyl)indol-3-yl]acetic acid
SMILESN#CCCCn1cc(CC(=O)O)c2ccccc21
InChIInChI=1S/C14H14N2O2/c15-7-3-4-8-16-10-11(9-14(17)18)12-5-1-2-6-13(12)16/h1-2,5-6,10H,3-4,8-9H2,(H,17,18)
InChIKeyHFXLNGVZEBKLHO-UHFFFAOYSA-N
XLogP2.57
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-cyanopropyl)indol-3-yl]acetic acid?
The IUPAC name of 2-[1-(3-cyanopropyl)indol-3-yl]acetic acid (CID 28599811) is 2-[1-(3-cyanopropyl)indol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-cyanopropyl)indol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(3-cyanopropyl)indol-3-yl]acetic acid is N#CCCCn1cc(CC(=O)O)c2ccccc21.
What is the InChIKey of 2-[1-(3-cyanopropyl)indol-3-yl]acetic acid?
The InChIKey is HFXLNGVZEBKLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c15-7-3-4-8-16-10-11(9-14(17)18)12-5-1-2-6-13(12)16/h1-2,5-6,10H,3-4,8-9H2,(H,17,18).
What are the key properties of 2-[1-(3-cyanopropyl)indol-3-yl]acetic acid?
2-[1-(3-cyanopropyl)indol-3-yl]acetic acid has a molecular weight of 242.28 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-cyanopropyl)indol-3-yl]acetic acid is sourced from PubChem (CID 28599811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).