methyl 3-amino-2-(1H-indol-3-yl)propanoate

C12H14N2O2 — CID 11470824

IUPACmethyl 3-amino-2-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(CN)c1c[nH]c2ccccc12
InChIInChI=1S/C12H14N2O2/c1-16-12(15)9(6-13)10-7-14-11-5-3-2-4-8(10)11/h2-5,7,9,14H,6,13H2,1H3
InChIKeySXWBIFYGTMDPFI-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.38
Rot. Bonds3

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

methyl 3-amino-2-(1H-indol-3-yl)propanoate (PubChem CID 11470824) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is methyl 3-amino-2-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-amino-2-(1H-indol-3-yl)propanoate
PubChem CID11470824
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Namemethyl 3-amino-2-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(CN)c1c[nH]c2ccccc12
InChIInChI=1S/C12H14N2O2/c1-16-12(15)9(6-13)10-7-14-11-5-3-2-4-8(10)11/h2-5,7,9,14H,6,13H2,1H3
InChIKeySXWBIFYGTMDPFI-UHFFFAOYSA-N
XLogP1.38
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R)-1-(1H-indol-3-yl)-2-methoxy-2-oxoethyl]azanium
CID 2374175
methyl 2-(1H-indol-3-yl)-2-methoxyacetate
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methyl 3-amino-2-(4-bromo-1H-indol-3-yl)propanoate
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chloro 2-(1H-indol-3-yl)butanoate
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methyl 3-(1H-indol-3-yl)-2-nitrobutanoate
CID 2853837
methyl 3-amino-2-naphthalen-1-ylpropanoate;hydrochloride
CID 19963460
methyl 3-(1H-indol-3-yl)-2-phenylpropanoate
CID 134951107
methyl 3-amino-2-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1H-indol-3-yl]propanoate
CID 158232060
2-(1H-indol-3-yl)-4-methylpentanoic acid
CID 83644825
2-(1H-indol-3-yl)propan-1-amine
CID 6452095
ethyl 2-(1H-indol-3-yl)-4-oxobutanoate
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[hydrazinecarbonyloxy(1H-indol-3-yl)methyl] N-aminocarbamate
CID 67902992

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl 3-amino-2-(1H-indol-3-yl)propanoate (CID 11470824) is methyl 3-amino-2-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl 3-amino-2-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl 3-amino-2-(1H-indol-3-yl)propanoate is COC(=O)C(CN)c1c[nH]c2ccccc12.
What is the InChIKey of methyl 3-amino-2-(1H-indol-3-yl)propanoate?
The InChIKey is SXWBIFYGTMDPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-16-12(15)9(6-13)10-7-14-11-5-3-2-4-8(10)11/h2-5,7,9,14H,6,13H2,1H3.
What are the key properties of methyl 3-amino-2-(1H-indol-3-yl)propanoate?
methyl 3-amino-2-(1H-indol-3-yl)propanoate has a molecular weight of 218.26 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 11470824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).