2-(1-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid

C13H17N3O2 — CID 70019941

IUPAC2-(1-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid
SMILESCC(N)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C13H17N3O2/c1-8(14)16-12(13(17)18)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7-8,12,15-16H,6,14H2,1H3,(H,17,18)
InChIKeyXWSVIYAAIOBVLU-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.06
Rot. Bonds5

About 2-(1-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid

2-(1-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid (PubChem CID 70019941) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-(1-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(1-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid
PubChem CID70019941
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name2-(1-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid
SMILESCC(N)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C13H17N3O2/c1-8(14)16-12(13(17)18)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7-8,12,15-16H,6,14H2,1H3,(H,17,18)
InChIKeyXWSVIYAAIOBVLU-UHFFFAOYSA-N
XLogP1.06
TPSA91.14 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
(2S)-2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 70616722
(2S)-2-[2-[(1S)-1-carboxyethyl]hydrazinyl]-3-(1H-indol-3-yl)propanoic acid
CID 175828228
2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18232551
2-[[(2S)-2-aminobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 79023880
(2S)-3-(1H-indol-3-yl)-2-(2-oxopropylamino)propanoic acid
CID 175532866
2-(2-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid
CID 75310465
2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 18218546
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18238846
(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175717213
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 25234265

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-(1-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid (CID 70019941) is 2-(1-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-(1-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-(1-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid is CC(N)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-(1-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is XWSVIYAAIOBVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-8(14)16-12(13(17)18)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7-8,12,15-16H,6,14H2,1H3,(H,17,18).
What are the key properties of 2-(1-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid?
2-(1-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 247.30 g/mol, XLogP of 1.06, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 70019941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).