2-[(1-ethylindol-3-yl)methyl-prop-2-enylamino]acetic acid

C16H20N2O2 — CID 79285897

IUPAC2-[(1-ethylindol-3-yl)methyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)Cc1cn(CC)c2ccccc12
InChIInChI=1S/C16H20N2O2/c1-3-9-17(12-16(19)20)10-13-11-18(4-2)15-8-6-5-7-14(13)15/h3,5-8,11H,1,4,9-10,12H2,2H3,(H,19,20)
InChIKeyLGTCTURSRSTAQG-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.73
Rot. Bonds7

About 2-[(1-ethylindol-3-yl)methyl-prop-2-enylamino]acetic acid

2-[(1-ethylindol-3-yl)methyl-prop-2-enylamino]acetic acid (PubChem CID 79285897) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-[(1-ethylindol-3-yl)methyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(1-ethylindol-3-yl)methyl-prop-2-enylamino]acetic acid
PubChem CID79285897
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name2-[(1-ethylindol-3-yl)methyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)Cc1cn(CC)c2ccccc12
InChIInChI=1S/C16H20N2O2/c1-3-9-17(12-16(19)20)10-13-11-18(4-2)15-8-6-5-7-14(13)15/h3,5-8,11H,1,4,9-10,12H2,2H3,(H,19,20)
InChIKeyLGTCTURSRSTAQG-UHFFFAOYSA-N
XLogP2.73
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[cyclopropyl-[2-(1-ethylindol-3-yl)acetyl]amino]acetic acid
CID 119195131
3-[(1-ethylindol-3-yl)methyl-methylamino]-2-methylpropanoic acid
CID 65067537
2-[(3-ethylimidazol-4-yl)methyl-prop-2-enylamino]acetic acid
CID 79277136
2-[(1-phenylpyrazol-4-yl)methyl-prop-2-enylamino]acetic acid
CID 79276875
2-[(2,5-dimethylphenyl)methyl-prop-2-enylamino]acetic acid
CID 79277476
2-(1-ethylindol-3-yl)-N,N-dimethylethanamine;formic acid
CID 166467492
2-[3-(hydroxymethyl)indol-1-yl]acetic acid
CID 15089421
2-[[2-(1-ethylindol-3-yl)acetyl]-methylamino]-2-methylpropanoic acid
CID 119200487
2-(1-ethylindol-3-yl)ethyl-diphenylphosphane
CID 101444467
2-[1-(3-methylbut-2-enyl)indol-3-yl]acetic acid
CID 28599761
2-[1-[(1-ethylindol-3-yl)methyl]azetidin-3-yl]acetic acid
CID 65069282
acetic acid;1-ethylindol-3-ol
CID 71405602

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylindol-3-yl)methyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(1-ethylindol-3-yl)methyl-prop-2-enylamino]acetic acid (CID 79285897) is 2-[(1-ethylindol-3-yl)methyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(1-ethylindol-3-yl)methyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(1-ethylindol-3-yl)methyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)Cc1cn(CC)c2ccccc12.
What is the InChIKey of 2-[(1-ethylindol-3-yl)methyl-prop-2-enylamino]acetic acid?
The InChIKey is LGTCTURSRSTAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-3-9-17(12-16(19)20)10-13-11-18(4-2)15-8-6-5-7-14(13)15/h3,5-8,11H,1,4,9-10,12H2,2H3,(H,19,20).
What are the key properties of 2-[(1-ethylindol-3-yl)methyl-prop-2-enylamino]acetic acid?
2-[(1-ethylindol-3-yl)methyl-prop-2-enylamino]acetic acid has a molecular weight of 272.35 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylindol-3-yl)methyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79285897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).