4-[2-(1H-indol-3-yl)ethylamino]-2,3-dimethyl-4-oxobutanoic acid

C16H20N2O3 — CID 103496413

IUPAC4-[2-(1H-indol-3-yl)ethylamino]-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C16H20N2O3/c1-10(11(2)16(20)21)15(19)17-8-7-12-9-18-14-6-4-3-5-13(12)14/h3-6,9-11,18H,7-8H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyGYNGLSPQTSYRSA-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.18
Rot. Bonds6

About 4-[2-(1H-indol-3-yl)ethylamino]-2,3-dimethyl-4-oxobutanoic acid

4-[2-(1H-indol-3-yl)ethylamino]-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 103496413) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 4-[2-(1H-indol-3-yl)ethylamino]-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(1H-indol-3-yl)ethylamino]-2,3-dimethyl-4-oxobutanoic acid
PubChem CID103496413
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name4-[2-(1H-indol-3-yl)ethylamino]-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C16H20N2O3/c1-10(11(2)16(20)21)15(19)17-8-7-12-9-18-14-6-4-3-5-13(12)14/h3-6,9-11,18H,7-8H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyGYNGLSPQTSYRSA-UHFFFAOYSA-N
XLogP2.18
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-N-[2-(1H-indol-3-yl)ethyl]propanamide;hydrochloride
CID 119263369
3-bromo-2-(bromomethyl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 100943042
N-[2-(1H-indol-3-yl)ethyl]-N'-propan-2-yloxamide
CID 2026350
(2S,3S)-2-[2-(1H-indol-3-yl)ethylcarbamoylamino]-3-methylpentanoic acid
CID 25427179
N-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-oxopentanamide
CID 20668757
N-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-pyrrol-1-ylpentanamide
CID 163091654
1-(cyanomethyl)-3-[2-(1H-indol-3-yl)ethyl]urea
CID 108864863
N-[2-(1H-indol-3-yl)ethyl]-3-phenylprop-2-ynamide
CID 134217339
1-N,4-N-bis[2-(1H-indol-3-yl)ethyl]benzene-1,4-dicarboxamide
CID 42988811
3-(1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 10664257
1-(3-hydroxy-4-methylpentyl)-3-[2-(1H-indol-3-yl)ethyl]urea
CID 111503815
N-[2-(1H-indol-3-yl)ethyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51164019

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-indol-3-yl)ethylamino]-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[2-(1H-indol-3-yl)ethylamino]-2,3-dimethyl-4-oxobutanoic acid (CID 103496413) is 4-[2-(1H-indol-3-yl)ethylamino]-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(1H-indol-3-yl)ethylamino]-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(1H-indol-3-yl)ethylamino]-2,3-dimethyl-4-oxobutanoic acid is CC(C(=O)O)C(C)C(=O)NCCc1c[nH]c2ccccc12.
What is the InChIKey of 4-[2-(1H-indol-3-yl)ethylamino]-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is GYNGLSPQTSYRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-10(11(2)16(20)21)15(19)17-8-7-12-9-18-14-6-4-3-5-13(12)14/h3-6,9-11,18H,7-8H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 4-[2-(1H-indol-3-yl)ethylamino]-2,3-dimethyl-4-oxobutanoic acid?
4-[2-(1H-indol-3-yl)ethylamino]-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 288.35 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-indol-3-yl)ethylamino]-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 103496413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).