2-ethyl-4-(1H-indol-3-yl)-3-oxobutanoic acid

C14H15NO3 — CID 160676695

IUPAC2-ethyl-4-(1H-indol-3-yl)-3-oxobutanoic acid
SMILESCCC(C(=O)O)C(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C14H15NO3/c1-2-10(14(17)18)13(16)7-9-8-15-12-6-4-3-5-11(9)12/h3-6,8,10,15H,2,7H2,1H3,(H,17,18)
InChIKeyRNPVMFVZGGKDRR-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.39
Rot. Bonds5

About 2-ethyl-4-(1H-indol-3-yl)-3-oxobutanoic acid

2-ethyl-4-(1H-indol-3-yl)-3-oxobutanoic acid (PubChem CID 160676695) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-ethyl-4-(1H-indol-3-yl)-3-oxobutanoic acid.

Molecular Properties

Compound Name2-ethyl-4-(1H-indol-3-yl)-3-oxobutanoic acid
PubChem CID160676695
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name2-ethyl-4-(1H-indol-3-yl)-3-oxobutanoic acid
SMILESCCC(C(=O)O)C(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C14H15NO3/c1-2-10(14(17)18)13(16)7-9-8-15-12-6-4-3-5-11(9)12/h3-6,8,10,15H,2,7H2,1H3,(H,17,18)
InChIKeyRNPVMFVZGGKDRR-UHFFFAOYSA-N
XLogP2.39
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 87710053
CID 87710053
[1-carboxy-2-(1H-indol-3-yl)ethyl]azanium
CID 5460842
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(2R)-2-ethylsulfanyl-3-(1H-indol-3-yl)propanoic acid
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2-bromobutanoic acid;2-(1H-indol-3-yl)ethanamine
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CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
1-(1H-indol-3-yl)-4-methylpentan-3-one
CID 154964513
(2S)-2-(1H-indol-3-ylmethyl)butanamide
CID 155450153
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CID 62324113
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
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CID 24707532

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(1H-indol-3-yl)-3-oxobutanoic acid?
The IUPAC name of 2-ethyl-4-(1H-indol-3-yl)-3-oxobutanoic acid (CID 160676695) is 2-ethyl-4-(1H-indol-3-yl)-3-oxobutanoic acid.
What is the SMILES notation for 2-ethyl-4-(1H-indol-3-yl)-3-oxobutanoic acid?
The canonical SMILES for 2-ethyl-4-(1H-indol-3-yl)-3-oxobutanoic acid is CCC(C(=O)O)C(=O)Cc1c[nH]c2ccccc12.
What is the InChIKey of 2-ethyl-4-(1H-indol-3-yl)-3-oxobutanoic acid?
The InChIKey is RNPVMFVZGGKDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-2-10(14(17)18)13(16)7-9-8-15-12-6-4-3-5-11(9)12/h3-6,8,10,15H,2,7H2,1H3,(H,17,18).
What are the key properties of 2-ethyl-4-(1H-indol-3-yl)-3-oxobutanoic acid?
2-ethyl-4-(1H-indol-3-yl)-3-oxobutanoic acid has a molecular weight of 245.28 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(1H-indol-3-yl)-3-oxobutanoic acid is sourced from PubChem (CID 160676695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).