methyl 2-amino-3-(5-chloroindol-1-yl)propanoate

C12H13ClN2O2 — CID 68851611

IUPACmethyl 2-amino-3-(5-chloroindol-1-yl)propanoate
SMILESCOC(=O)C(N)Cn1ccc2cc(Cl)ccc21
InChIInChI=1S/C12H13ClN2O2/c1-17-12(16)10(14)7-15-5-4-8-6-9(13)2-3-11(8)15/h2-6,10H,7,14H2,1H3
InChIKeyAYPWOMBLPONCEI-UHFFFAOYSA-N
MW252.70 g/mol
LogP1.79
Rot. Bonds3

About methyl 2-amino-3-(5-chloroindol-1-yl)propanoate

methyl 2-amino-3-(5-chloroindol-1-yl)propanoate (PubChem CID 68851611) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is methyl 2-amino-3-(5-chloroindol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(5-chloroindol-1-yl)propanoate
PubChem CID68851611
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Namemethyl 2-amino-3-(5-chloroindol-1-yl)propanoate
SMILESCOC(=O)C(N)Cn1ccc2cc(Cl)ccc21
InChIInChI=1S/C12H13ClN2O2/c1-17-12(16)10(14)7-15-5-4-8-6-9(13)2-3-11(8)15/h2-6,10H,7,14H2,1H3
InChIKeyAYPWOMBLPONCEI-UHFFFAOYSA-N
XLogP1.79
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-(5-chloroindol-1-yl)propanoic acid
CID 68889856
3-(5-chloroindol-1-yl)-2-methylpropanamide
CID 116623102
2-acetamido-3-(5-chloroindol-1-yl)propanoic acid
CID 64581311
2-[[2-(5-chloroindol-1-yl)acetyl]amino]propanoic acid
CID 53368015
2-(5-chloroindol-1-yl)-1-(4-methoxyphenyl)ethanone
CID 63878855
3-(5-chloroindol-1-yl)propanehydrazide
CID 63878514
N-carbamoyl-2-(5-chloroindol-1-yl)acetamide
CID 116623133
methyl 2-amino-2-(5-chloro-1-methylindol-2-yl)acetate
CID 115072020
2-(5-chloroindol-1-yl)-N-(2-methylpropyl)acetamide
CID 39349235
methyl 2-amino-2-(5-chloro-1-ethylindol-2-yl)acetate
CID 115072130
2-(5-chloroindol-1-yl)-N,N-dimethylacetamide
CID 116623166
2-[[2-(5-chloroindol-1-yl)acetyl]amino]-2-phenylacetic acid
CID 53371268

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(5-chloroindol-1-yl)propanoate?
The IUPAC name of methyl 2-amino-3-(5-chloroindol-1-yl)propanoate (CID 68851611) is methyl 2-amino-3-(5-chloroindol-1-yl)propanoate.
What is the SMILES notation for methyl 2-amino-3-(5-chloroindol-1-yl)propanoate?
The canonical SMILES for methyl 2-amino-3-(5-chloroindol-1-yl)propanoate is COC(=O)C(N)Cn1ccc2cc(Cl)ccc21.
What is the InChIKey of methyl 2-amino-3-(5-chloroindol-1-yl)propanoate?
The InChIKey is AYPWOMBLPONCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-17-12(16)10(14)7-15-5-4-8-6-9(13)2-3-11(8)15/h2-6,10H,7,14H2,1H3.
What are the key properties of methyl 2-amino-3-(5-chloroindol-1-yl)propanoate?
methyl 2-amino-3-(5-chloroindol-1-yl)propanoate has a molecular weight of 252.70 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(5-chloroindol-1-yl)propanoate is sourced from PubChem (CID 68851611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).