ethyl 2-amino-3-(5-amino-1H-indol-3-yl)propanoate

C13H17N3O2 — CID 10890233

IUPACethyl 2-amino-3-(5-amino-1H-indol-3-yl)propanoate
SMILESCCOC(=O)C(N)Cc1c[nH]c2ccc(N)cc12
InChIInChI=1S/C13H17N3O2/c1-2-18-13(17)11(15)5-8-7-16-12-4-3-9(14)6-10(8)12/h3-4,6-7,11,16H,2,5,14-15H2,1H3
InChIKeyCLMCTSPTXQRJFQ-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.18
Rot. Bonds4

About ethyl 2-amino-3-(5-amino-1H-indol-3-yl)propanoate

ethyl 2-amino-3-(5-amino-1H-indol-3-yl)propanoate (PubChem CID 10890233) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is ethyl 2-amino-3-(5-amino-1H-indol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(5-amino-1H-indol-3-yl)propanoate
PubChem CID10890233
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Nameethyl 2-amino-3-(5-amino-1H-indol-3-yl)propanoate
SMILESCCOC(=O)C(N)Cc1c[nH]c2ccc(N)cc12
InChIInChI=1S/C13H17N3O2/c1-2-18-13(17)11(15)5-8-7-16-12-4-3-9(14)6-10(8)12/h3-4,6-7,11,16H,2,5,14-15H2,1H3
InChIKeyCLMCTSPTXQRJFQ-UHFFFAOYSA-N
XLogP1.18
TPSA94.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-3-(5-amino-1H-indol-3-yl)propanoate
CID 22669210
ethyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 688583
ethyl 2-amino-3-(1H-indol-3-yl)propanoate chloride
CID 16637454
(2-oxo-2-propoxyethyl) (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate
CID 13117400
methyl 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate
CID 14288547
(2S)-2-amino-3-(5-ethoxy-1H-indol-3-yl)propanoic acid
CID 131887373
2-(5-amino-1H-indol-3-yl)acetic acid
CID 24974925
(2-butoxy-2-oxoethyl) (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoate
CID 13117392
(2S)-2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrochloride
CID 21122035
2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;ethane
CID 145142449
2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrate
CID 18530245
(3,5-dimethylphenyl)methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 10041814

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(5-amino-1H-indol-3-yl)propanoate?
The IUPAC name of ethyl 2-amino-3-(5-amino-1H-indol-3-yl)propanoate (CID 10890233) is ethyl 2-amino-3-(5-amino-1H-indol-3-yl)propanoate.
What is the SMILES notation for ethyl 2-amino-3-(5-amino-1H-indol-3-yl)propanoate?
The canonical SMILES for ethyl 2-amino-3-(5-amino-1H-indol-3-yl)propanoate is CCOC(=O)C(N)Cc1c[nH]c2ccc(N)cc12.
What is the InChIKey of ethyl 2-amino-3-(5-amino-1H-indol-3-yl)propanoate?
The InChIKey is CLMCTSPTXQRJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-2-18-13(17)11(15)5-8-7-16-12-4-3-9(14)6-10(8)12/h3-4,6-7,11,16H,2,5,14-15H2,1H3.
What are the key properties of ethyl 2-amino-3-(5-amino-1H-indol-3-yl)propanoate?
ethyl 2-amino-3-(5-amino-1H-indol-3-yl)propanoate has a molecular weight of 247.30 g/mol, XLogP of 1.18, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(5-amino-1H-indol-3-yl)propanoate is sourced from PubChem (CID 10890233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).