ethyl 2-(5-acetamido-1H-indol-3-yl)butanoate

C16H20N2O3 — CID 102584291

IUPACethyl 2-(5-acetamido-1H-indol-3-yl)butanoate
SMILESCCOC(=O)C(CC)c1c[nH]c2ccc(NC(C)=O)cc12
InChIInChI=1S/C16H20N2O3/c1-4-12(16(20)21-5-2)14-9-17-15-7-6-11(8-13(14)15)18-10(3)19/h6-9,12,17H,4-5H2,1-3H3,(H,18,19)
InChIKeyYYMUFKAFXQDYNJ-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.18
Rot. Bonds5

About ethyl 2-(5-acetamido-1H-indol-3-yl)butanoate

ethyl 2-(5-acetamido-1H-indol-3-yl)butanoate (PubChem CID 102584291) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is ethyl 2-(5-acetamido-1H-indol-3-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-(5-acetamido-1H-indol-3-yl)butanoate
PubChem CID102584291
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Nameethyl 2-(5-acetamido-1H-indol-3-yl)butanoate
SMILESCCOC(=O)C(CC)c1c[nH]c2ccc(NC(C)=O)cc12
InChIInChI=1S/C16H20N2O3/c1-4-12(16(20)21-5-2)14-9-17-15-7-6-11(8-13(14)15)18-10(3)19/h6-9,12,17H,4-5H2,1-3H3,(H,18,19)
InChIKeyYYMUFKAFXQDYNJ-UHFFFAOYSA-N
XLogP3.18
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(5-methylsulfanyl-1H-indol-3-yl)butanoate
CID 102584292
ethyl 4-amino-2-(5-fluoro-1H-indol-3-yl)butanoate
CID 57300309
2-(5-amino-1H-indol-3-yl)butanoic acid
CID 57352783
chloro 2-(1H-indol-3-yl)butanoate
CID 174769517
ethyl 2-(5-methoxy-1H-indol-3-yl)-3-methylpentanoate
CID 102584304
ethyl 2-amino-2-(5-methyl-1H-indol-3-yl)acetate;hydrochloride
CID 78166336
N-[3-(cyanomethyl)-1H-indol-5-yl]acetamide
CID 12803112
diethyl 2-[(5-acetamido-1H-indol-3-yl)methyl]-2-formamidopropanedioate
CID 14268621
ethyl 2-(1H-indol-3-yl)-4-oxobutanoate
CID 75252498
ethyl 2-[3-(2-aminoethyl)-1H-indol-5-yl]butanoate
CID 54186822
ethyl 2-(7-methoxy-1H-indol-3-yl)butanoate
CID 102584302
2-(5-benzamido-1H-indol-3-yl)-2-(4-ethoxycarbonylpiperazin-1-yl)acetic acid
CID 42654626

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-acetamido-1H-indol-3-yl)butanoate?
The IUPAC name of ethyl 2-(5-acetamido-1H-indol-3-yl)butanoate (CID 102584291) is ethyl 2-(5-acetamido-1H-indol-3-yl)butanoate.
What is the SMILES notation for ethyl 2-(5-acetamido-1H-indol-3-yl)butanoate?
The canonical SMILES for ethyl 2-(5-acetamido-1H-indol-3-yl)butanoate is CCOC(=O)C(CC)c1c[nH]c2ccc(NC(C)=O)cc12.
What is the InChIKey of ethyl 2-(5-acetamido-1H-indol-3-yl)butanoate?
The InChIKey is YYMUFKAFXQDYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-4-12(16(20)21-5-2)14-9-17-15-7-6-11(8-13(14)15)18-10(3)19/h6-9,12,17H,4-5H2,1-3H3,(H,18,19).
What are the key properties of ethyl 2-(5-acetamido-1H-indol-3-yl)butanoate?
ethyl 2-(5-acetamido-1H-indol-3-yl)butanoate has a molecular weight of 288.35 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-acetamido-1H-indol-3-yl)butanoate is sourced from PubChem (CID 102584291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).