2-acetamido-3-(5-chloroindol-1-yl)propanoic acid

C13H13ClN2O3 — CID 64581311

IUPAC2-acetamido-3-(5-chloroindol-1-yl)propanoic acid
SMILESCC(=O)NC(Cn1ccc2cc(Cl)ccc21)C(=O)O
InChIInChI=1S/C13H13ClN2O3/c1-8(17)15-11(13(18)19)7-16-5-4-9-6-10(14)2-3-12(9)16/h2-6,11H,7H2,1H3,(H,15,17)(H,18,19)
InChIKeyHLRHTHWCLQZDOI-UHFFFAOYSA-N
MW280.71 g/mol
LogP1.88
Rot. Bonds4

About 2-acetamido-3-(5-chloroindol-1-yl)propanoic acid

2-acetamido-3-(5-chloroindol-1-yl)propanoic acid (PubChem CID 64581311) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is 2-acetamido-3-(5-chloroindol-1-yl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(5-chloroindol-1-yl)propanoic acid
PubChem CID64581311
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name2-acetamido-3-(5-chloroindol-1-yl)propanoic acid
SMILESCC(=O)NC(Cn1ccc2cc(Cl)ccc21)C(=O)O
InChIInChI=1S/C13H13ClN2O3/c1-8(17)15-11(13(18)19)7-16-5-4-9-6-10(14)2-3-12(9)16/h2-6,11H,7H2,1H3,(H,15,17)(H,18,19)
InChIKeyHLRHTHWCLQZDOI-UHFFFAOYSA-N
XLogP1.88
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-3-(5-chloroindol-1-yl)propanoic acid
CID 68889856
methyl 2-amino-3-(5-chloroindol-1-yl)propanoate
CID 68851611
3-(5-chloroindol-1-yl)-2-methylpropanamide
CID 116623102
2-[[2-(5-chloroindol-1-yl)acetyl]amino]propanoic acid
CID 53368015
2-acetamido-3-(6-cyanoindol-1-yl)propanoic acid
CID 107916575
2-[[2-(5-chloroindol-1-yl)acetyl]amino]-2-phenylacetic acid
CID 53371268
3-(5-chloroindol-1-yl)-2,2-dimethylpropanoic acid
CID 79628987
6-(5-chloroindol-1-yl)hexan-2-one
CID 63879725
3-(5-chloroindol-1-yl)propanehydrazide
CID 63878514
2-acetamido-3-(2,5-dichlorophenyl)sulfanylpropanoic acid
CID 64583085
2-(5-chloroindol-1-yl)-N-(2-methylpropyl)acetamide
CID 39349235
2-(5-chloroindol-1-yl)-N,N-dimethylacetamide
CID 116623166

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(5-chloroindol-1-yl)propanoic acid?
The IUPAC name of 2-acetamido-3-(5-chloroindol-1-yl)propanoic acid (CID 64581311) is 2-acetamido-3-(5-chloroindol-1-yl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(5-chloroindol-1-yl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(5-chloroindol-1-yl)propanoic acid is CC(=O)NC(Cn1ccc2cc(Cl)ccc21)C(=O)O.
What is the InChIKey of 2-acetamido-3-(5-chloroindol-1-yl)propanoic acid?
The InChIKey is HLRHTHWCLQZDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-8(17)15-11(13(18)19)7-16-5-4-9-6-10(14)2-3-12(9)16/h2-6,11H,7H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 2-acetamido-3-(5-chloroindol-1-yl)propanoic acid?
2-acetamido-3-(5-chloroindol-1-yl)propanoic acid has a molecular weight of 280.71 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(5-chloroindol-1-yl)propanoic acid is sourced from PubChem (CID 64581311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).