ethyl (3S)-3-amino-3-(1-methylindol-3-yl)propanoate;hydrochloride

C14H19ClN2O2 — CID 171226492

IUPACethyl (3S)-3-amino-3-(1-methylindol-3-yl)propanoate;hydrochloride
SMILESCCOC(=O)C[C@H](N)c1cn(C)c2ccccc12.Cl
InChIInChI=1S/C14H18N2O2.ClH/c1-3-18-14(17)8-12(15)11-9-16(2)13-7-5-4-6-10(11)13;/h4-7,9,12H,3,8,15H2,1-2H3;1H/t12-;/m0./s1
InChIKeyOYRXTAOJWJZDEP-YDALLXLXSA-N
MW282.77 g/mol
LogP2.55
Rot. Bonds4

About ethyl (3S)-3-amino-3-(1-methylindol-3-yl)propanoate;hydrochloride

ethyl (3S)-3-amino-3-(1-methylindol-3-yl)propanoate;hydrochloride (PubChem CID 171226492) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(1-methylindol-3-yl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(1-methylindol-3-yl)propanoate;hydrochloride
PubChem CID171226492
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Nameethyl (3S)-3-amino-3-(1-methylindol-3-yl)propanoate;hydrochloride
SMILESCCOC(=O)C[C@H](N)c1cn(C)c2ccccc12.Cl
InChIInChI=1S/C14H18N2O2.ClH/c1-3-18-14(17)8-12(15)11-9-16(2)13-7-5-4-6-10(11)13;/h4-7,9,12H,3,8,15H2,1-2H3;1H/t12-;/m0./s1
InChIKeyOYRXTAOJWJZDEP-YDALLXLXSA-N
XLogP2.55
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3,3-bis(1-methylindol-3-yl)propanoate
CID 11566677
triethyl (2R)-2-(1-methylindol-3-yl)ethane-1,1,2-tricarboxylate
CID 11696471
3-amino-N',N'-dimethyl-3-(1-methylindol-3-yl)propanehydrazide
CID 116850038
methyl (3S)-3-(1-acetylindol-3-yl)-3-aminopropanoate;hydrochloride
CID 171244338
ethyl (3S)-3-amino-3-(4-methylnaphthalen-1-yl)propanoate
CID 171228563
(1R)-1-(1-methylindol-3-yl)but-3-en-1-amine;hydrochloride
CID 171206886
ethyl 1-[3-(1-methylindol-3-yl)-3-phenylpropanoyl]piperidine-4-carboxylate
CID 42774746
ethyl 3-amino-3-(4-methoxynaphthalen-1-yl)propanoate;hydrochloride
CID 2945823
N'-methyl-1-(1-methylindol-3-yl)ethane-1,2-diamine
CID 116932472
3-hydroxy-3-(1-methylindol-3-yl)propanoic acid
CID 130117642
ethyl (3S)-3-amino-3-(2-methoxyphenyl)propanoate;hydrochloride
CID 171220006
ethyl (3R)-3-amino-3-anthracen-9-ylpropanoate;hydrochloride
CID 171197606

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(1-methylindol-3-yl)propanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-3-(1-methylindol-3-yl)propanoate;hydrochloride (CID 171226492) is ethyl (3S)-3-amino-3-(1-methylindol-3-yl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-3-(1-methylindol-3-yl)propanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-3-(1-methylindol-3-yl)propanoate;hydrochloride is CCOC(=O)C[C@H](N)c1cn(C)c2ccccc12.Cl.
What is the InChIKey of ethyl (3S)-3-amino-3-(1-methylindol-3-yl)propanoate;hydrochloride?
The InChIKey is OYRXTAOJWJZDEP-YDALLXLXSA-N. The full InChI is InChI=1S/C14H18N2O2.ClH/c1-3-18-14(17)8-12(15)11-9-16(2)13-7-5-4-6-10(11)13;/h4-7,9,12H,3,8,15H2,1-2H3;1H/t12-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-3-(1-methylindol-3-yl)propanoate;hydrochloride?
ethyl (3S)-3-amino-3-(1-methylindol-3-yl)propanoate;hydrochloride has a molecular weight of 282.77 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-(1-methylindol-3-yl)propanoate;hydrochloride is sourced from PubChem (CID 171226492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).