ethyl (3S)-3-amino-3-(1H-indol-6-yl)propanoate

C13H16N2O2 — CID 171225204

IUPACethyl (3S)-3-amino-3-(1H-indol-6-yl)propanoate
SMILESCCOC(=O)C[C@H](N)c1ccc2cc[nH]c2c1
InChIInChI=1S/C13H16N2O2/c1-2-17-13(16)8-11(14)10-4-3-9-5-6-15-12(9)7-10/h3-7,11,15H,2,8,14H2,1H3/t11-/m0/s1
InChIKeyIYBOFGFCTONOEX-NSHDSACASA-N
MW232.28 g/mol
LogP2.12
Rot. Bonds4

About ethyl (3S)-3-amino-3-(1H-indol-6-yl)propanoate

ethyl (3S)-3-amino-3-(1H-indol-6-yl)propanoate (PubChem CID 171225204) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(1H-indol-6-yl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(1H-indol-6-yl)propanoate
PubChem CID171225204
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Nameethyl (3S)-3-amino-3-(1H-indol-6-yl)propanoate
SMILESCCOC(=O)C[C@H](N)c1ccc2cc[nH]c2c1
InChIInChI=1S/C13H16N2O2/c1-2-17-13(16)8-11(14)10-4-3-9-5-6-15-12(9)7-10/h3-7,11,15H,2,8,14H2,1H3/t11-/m0/s1
InChIKeyIYBOFGFCTONOEX-NSHDSACASA-N
XLogP2.12
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3S)-3-amino-3-(1H-indol-6-yl)propanoate;hydrochloride
CID 171241467
ethyl (3R)-3-amino-2,2-difluoro-3-(1H-indol-6-yl)propanoate;hydrochloride
CID 171241471
(1S)-1-(1H-indol-6-yl)pentan-1-amine
CID 171225173
ethyl 3-[4,5-bis(ethenyl)-1H-pyrrol-3-yl]-3-(1H-indol-6-yl)propanoate
CID 143475478
ethyl (3S)-3-amino-3-(4-fluorophenyl)propanoate
CID 723060
1-(1H-indol-6-yl)propane-1,3-diamine
CID 131197541
ethyl 2-[(6-bromo-1H-indol-5-yl)sulfanyl]acetate
CID 172609088
(1R)-1-(1H-indol-6-yl)-2-methylbutan-1-amine
CID 171205624
methyl 3,4-dihydroxy-4-(1H-indol-6-yl)butanoate
CID 171895762
(1S)-1-(1H-indol-6-yl)-4-methylpentan-1-amine;hydrochloride
CID 171225201
ethyl 3-amino-3-(3-fluoro-4-methylphenyl)propanoate
CID 63644834
ethyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride
CID 171229658

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(1H-indol-6-yl)propanoate?
The IUPAC name of ethyl (3S)-3-amino-3-(1H-indol-6-yl)propanoate (CID 171225204) is ethyl (3S)-3-amino-3-(1H-indol-6-yl)propanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-(1H-indol-6-yl)propanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-(1H-indol-6-yl)propanoate is CCOC(=O)C[C@H](N)c1ccc2cc[nH]c2c1.
What is the InChIKey of ethyl (3S)-3-amino-3-(1H-indol-6-yl)propanoate?
The InChIKey is IYBOFGFCTONOEX-NSHDSACASA-N. The full InChI is InChI=1S/C13H16N2O2/c1-2-17-13(16)8-11(14)10-4-3-9-5-6-15-12(9)7-10/h3-7,11,15H,2,8,14H2,1H3/t11-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-(1H-indol-6-yl)propanoate?
ethyl (3S)-3-amino-3-(1H-indol-6-yl)propanoate has a molecular weight of 232.28 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-(1H-indol-6-yl)propanoate is sourced from PubChem (CID 171225204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).