2-[2-(3-indol-1-ylpropanoylamino)ethoxy]propanoic acid

C16H20N2O4 — CID 110495262

IUPAC2-[2-(3-indol-1-ylpropanoylamino)ethoxy]propanoic acid
SMILESCC(OCCNC(=O)CCn1ccc2ccccc21)C(=O)O
InChIInChI=1S/C16H20N2O4/c1-12(16(20)21)22-11-8-17-15(19)7-10-18-9-6-13-4-2-3-5-14(13)18/h2-6,9,12H,7-8,10-11H2,1H3,(H,17,19)(H,20,21)
InChIKeyDMHPYLGRSFFXDV-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.64
Rot. Bonds8

About 2-[2-(3-indol-1-ylpropanoylamino)ethoxy]propanoic acid

2-[2-(3-indol-1-ylpropanoylamino)ethoxy]propanoic acid (PubChem CID 110495262) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is 2-[2-(3-indol-1-ylpropanoylamino)ethoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-(3-indol-1-ylpropanoylamino)ethoxy]propanoic acid
PubChem CID110495262
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name2-[2-(3-indol-1-ylpropanoylamino)ethoxy]propanoic acid
SMILESCC(OCCNC(=O)CCn1ccc2ccccc21)C(=O)O
InChIInChI=1S/C16H20N2O4/c1-12(16(20)21)22-11-8-17-15(19)7-10-18-9-6-13-4-2-3-5-14(13)18/h2-6,9,12H,7-8,10-11H2,1H3,(H,17,19)(H,20,21)
InChIKeyDMHPYLGRSFFXDV-UHFFFAOYSA-N
XLogP1.64
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-indol-1-ylpropanoylamino)-2-methylpropanoic acid
CID 119236973
N-(3-hydroxybutyl)-3-indol-1-ylpropanamide
CID 111429170
N-[2-(diethylamino)ethyl]-3-indol-1-ylpropanamide
CID 84556794
3-indol-1-yl-N-[2-(2-methylphenyl)ethyl]propanamide
CID 18114637
N-[3-[benzyl(methyl)amino]propyl]-3-indol-1-ylpropanamide
CID 18118692
3-indol-1-yl-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]propanamide
CID 86930499
3-indol-1-yl-N-(4-pyrrolidin-1-ylbutyl)propanamide
CID 84556804
N-[2-(furan-2-yl)ethyl]-3-indol-1-ylpropanamide
CID 18111353
4-(4-chlorophenoxy)-N-(2-indol-1-ylethyl)butanamide
CID 108750586
2-indol-1-yl-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 110702432
2-(3-indol-1-ylpropanoylamino)-2-methylbutanoic acid
CID 119199226
3-(1,3-dioxoisoindol-2-yl)-N-(2-indol-1-ylethyl)propanamide
CID 108750509

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-indol-1-ylpropanoylamino)ethoxy]propanoic acid?
The IUPAC name of 2-[2-(3-indol-1-ylpropanoylamino)ethoxy]propanoic acid (CID 110495262) is 2-[2-(3-indol-1-ylpropanoylamino)ethoxy]propanoic acid.
What is the SMILES notation for 2-[2-(3-indol-1-ylpropanoylamino)ethoxy]propanoic acid?
The canonical SMILES for 2-[2-(3-indol-1-ylpropanoylamino)ethoxy]propanoic acid is CC(OCCNC(=O)CCn1ccc2ccccc21)C(=O)O.
What is the InChIKey of 2-[2-(3-indol-1-ylpropanoylamino)ethoxy]propanoic acid?
The InChIKey is DMHPYLGRSFFXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-12(16(20)21)22-11-8-17-15(19)7-10-18-9-6-13-4-2-3-5-14(13)18/h2-6,9,12H,7-8,10-11H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 2-[2-(3-indol-1-ylpropanoylamino)ethoxy]propanoic acid?
2-[2-(3-indol-1-ylpropanoylamino)ethoxy]propanoic acid has a molecular weight of 304.35 g/mol, XLogP of 1.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-indol-1-ylpropanoylamino)ethoxy]propanoic acid is sourced from PubChem (CID 110495262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).