[2-(1H-indol-3-yl)acetyl] butanoate

C14H15NO3 — CID 175230662

IUPAC[2-(1H-indol-3-yl)acetyl] butanoate
SMILESCCCC(=O)OC(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C14H15NO3/c1-2-5-13(16)18-14(17)8-10-9-15-12-7-4-3-6-11(10)12/h3-4,6-7,9,15H,2,5,8H2,1H3
InChIKeyDNEKGGKMCOMQBE-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.58
Rot. Bonds4

About [2-(1H-indol-3-yl)acetyl] butanoate

[2-(1H-indol-3-yl)acetyl] butanoate (PubChem CID 175230662) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)acetyl] butanoate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)acetyl] butanoate
PubChem CID175230662
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name[2-(1H-indol-3-yl)acetyl] butanoate
SMILESCCCC(=O)OC(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C14H15NO3/c1-2-5-13(16)18-14(17)8-10-9-15-12-7-4-3-6-11(10)12/h3-4,6-7,9,15H,2,5,8H2,1H3
InChIKeyDNEKGGKMCOMQBE-UHFFFAOYSA-N
XLogP2.58
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

chloro 2-(1H-indol-3-yl)acetate
CID 174694401
(2-phenylacetyl) butanoate
CID 54432060
1-(1H-indol-3-yl)hexan-3-one
CID 166814803
[2-(diethylamino)-2-oxoethyl] 2-(1H-indol-3-yl)acetate
CID 7960168
prop-2-enyl 2-(1H-indol-3-yl)acetate
CID 14701449
6-(1H-indol-3-yl)hexan-3-one
CID 58575746
ethyl 2-amino-3-(1H-indol-3-yl)propanoate chloride
CID 16637454
pentyl 3-(1H-indol-3-yl)propanoate
CID 70811312
[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 2-(1H-indol-3-yl)acetate
CID 18335849
ethyl 4-(1H-indol-3-yl)butanoate;hydrochloride
CID 67834075
methyl 3-[[2-(1H-indol-3-yl)acetyl]amino]propanoate
CID 2539049
3-ethyl-1H-indole;methanamine
CID 142222050

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)acetyl] butanoate?
The IUPAC name of [2-(1H-indol-3-yl)acetyl] butanoate (CID 175230662) is [2-(1H-indol-3-yl)acetyl] butanoate.
What is the SMILES notation for [2-(1H-indol-3-yl)acetyl] butanoate?
The canonical SMILES for [2-(1H-indol-3-yl)acetyl] butanoate is CCCC(=O)OC(=O)Cc1c[nH]c2ccccc12.
What is the InChIKey of [2-(1H-indol-3-yl)acetyl] butanoate?
The InChIKey is DNEKGGKMCOMQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-2-5-13(16)18-14(17)8-10-9-15-12-7-4-3-6-11(10)12/h3-4,6-7,9,15H,2,5,8H2,1H3.
What are the key properties of [2-(1H-indol-3-yl)acetyl] butanoate?
[2-(1H-indol-3-yl)acetyl] butanoate has a molecular weight of 245.28 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)acetyl] butanoate is sourced from PubChem (CID 175230662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).