pentyl 3-(1H-indol-3-yl)propanoate

C16H21NO2 — CID 70811312

IUPACpentyl 3-(1H-indol-3-yl)propanoate
SMILESCCCCCOC(=O)CCc1c[nH]c2ccccc12
InChIInChI=1S/C16H21NO2/c1-2-3-6-11-19-16(18)10-9-13-12-17-15-8-5-4-7-14(13)15/h4-5,7-8,12,17H,2-3,6,9-11H2,1H3
InChIKeyBRLUUKOXMRGQKG-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.83
Rot. Bonds7

About pentyl 3-(1H-indol-3-yl)propanoate

pentyl 3-(1H-indol-3-yl)propanoate (PubChem CID 70811312) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is pentyl 3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namepentyl 3-(1H-indol-3-yl)propanoate
PubChem CID70811312
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Namepentyl 3-(1H-indol-3-yl)propanoate
SMILESCCCCCOC(=O)CCc1c[nH]c2ccccc12
InChIInChI=1S/C16H21NO2/c1-2-3-6-11-19-16(18)10-9-13-12-17-15-8-5-4-7-14(13)15/h4-5,7-8,12,17H,2-3,6,9-11H2,1H3
InChIKeyBRLUUKOXMRGQKG-UHFFFAOYSA-N
XLogP3.83
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenoxy)propyl 3-(1H-indol-3-yl)propanoate
CID 7169174
ethyl 4-(1H-indol-3-yl)butanoate;hydrochloride
CID 67834075
hexyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 11601701
2-(2,6-dichlorophenoxy)ethyl 3-(1H-indol-3-yl)propanoate
CID 2472474
dodecyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 54155349
octyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 91979300
2-(tetradecyldisulfanyl)ethyl 3-[2-(1H-indol-3-yl)ethyl-[3-oxo-3-[2-(tetradecyldisulfanyl)ethoxy]propyl]amino]propanoate
CID 162478213
1-(1H-indol-3-yl)hexan-3-one
CID 166814803
3-heptyl-1H-indole
CID 15360907
ethyl 10-(1H-indol-3-yl)-7-oxodecanoate
CID 58248748
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 3-(1H-indol-3-yl)propanoate
CID 40651024
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 7169307

Frequently Asked Questions

What is the IUPAC name of pentyl 3-(1H-indol-3-yl)propanoate?
The IUPAC name of pentyl 3-(1H-indol-3-yl)propanoate (CID 70811312) is pentyl 3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for pentyl 3-(1H-indol-3-yl)propanoate?
The canonical SMILES for pentyl 3-(1H-indol-3-yl)propanoate is CCCCCOC(=O)CCc1c[nH]c2ccccc12.
What is the InChIKey of pentyl 3-(1H-indol-3-yl)propanoate?
The InChIKey is BRLUUKOXMRGQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-2-3-6-11-19-16(18)10-9-13-12-17-15-8-5-4-7-14(13)15/h4-5,7-8,12,17H,2-3,6,9-11H2,1H3.
What are the key properties of pentyl 3-(1H-indol-3-yl)propanoate?
pentyl 3-(1H-indol-3-yl)propanoate has a molecular weight of 259.35 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 70811312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).