benzyl 2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride

C18H19ClN2O2 — CID 3084617

IUPACbenzyl 2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride
SMILESCl.NC(Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C18H18N2O2.ClH/c19-16(18(21)22-12-13-6-2-1-3-7-13)10-14-11-20-17-9-5-4-8-15(14)17;/h1-9,11,16,20H,10,12,19H2;1H
InChIKeyDOKDMGOWZOTZRA-UHFFFAOYSA-N
MW330.82 g/mol
LogP3.20
Rot. Bonds5

About benzyl 2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride

benzyl 2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride (PubChem CID 3084617) has the molecular formula C18H19ClN2O2 and a molecular weight of 330.82 g/mol. Its IUPAC name is benzyl 2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride.

Molecular Properties

Compound Namebenzyl 2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride
PubChem CID3084617
Molecular FormulaC18H19ClN2O2
Molecular Weight330.82 g/mol
Exact Mass330.11
IUPAC Namebenzyl 2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride
SMILESCl.NC(Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C18H18N2O2.ClH/c19-16(18(21)22-12-13-6-2-1-3-7-13)10-14-11-20-17-9-5-4-8-15(14)17;/h1-9,11,16,20H,10,12,19H2;1H
InChIKeyDOKDMGOWZOTZRA-UHFFFAOYSA-N
XLogP3.20
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride
CID 44629900
benzyl 5-[2-amino-3-(1H-indol-3-yl)propanoyl]oxypentanoate
CID 155115353
(3,5-dimethylphenyl)methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 10041814
[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]azanium chloride
CID 10980445
8-(4-phenylmethoxyphenoxy)octyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 16720427
ethyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 688583
benzyl 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate
CID 23178802
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
ethyl 2-amino-3-(1H-indol-3-yl)propanoate chloride
CID 16637454
benzyl (2S,3R)-2-[bis[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoate
CID 174669600
benzyl 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoate
CID 174582730

Frequently Asked Questions

What is the IUPAC name of benzyl 2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride?
The IUPAC name of benzyl 2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride (CID 3084617) is benzyl 2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride.
What is the SMILES notation for benzyl 2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride?
The canonical SMILES for benzyl 2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride is Cl.NC(Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride?
The InChIKey is DOKDMGOWZOTZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2.ClH/c19-16(18(21)22-12-13-6-2-1-3-7-13)10-14-11-20-17-9-5-4-8-15(14)17;/h1-9,11,16,20H,10,12,19H2;1H.
What are the key properties of benzyl 2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride?
benzyl 2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride has a molecular weight of 330.82 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride is sourced from PubChem (CID 3084617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).