2-acetamido-3-(5-bromo-6-chloro-1H-indol-3-yl)propanoic acid

C13H12BrClN2O3 — CID 166609238

IUPAC2-acetamido-3-(5-bromo-6-chloro-1H-indol-3-yl)propanoic acid
SMILESCC(=O)NC(Cc1c[nH]c2cc(Cl)c(Br)cc12)C(=O)O
InChIInChI=1S/C13H12BrClN2O3/c1-6(18)17-12(13(19)20)2-7-5-16-11-4-10(15)9(14)3-8(7)11/h3-5,12,16H,2H2,1H3,(H,17,18)(H,19,20)
InChIKeyAXRHFXSIHZVEEP-UHFFFAOYSA-N
MW359.61 g/mol
LogP2.72
Rot. Bonds4

About 2-acetamido-3-(5-bromo-6-chloro-1H-indol-3-yl)propanoic acid

2-acetamido-3-(5-bromo-6-chloro-1H-indol-3-yl)propanoic acid (PubChem CID 166609238) has the molecular formula C13H12BrClN2O3 and a molecular weight of 359.61 g/mol. Its IUPAC name is 2-acetamido-3-(5-bromo-6-chloro-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(5-bromo-6-chloro-1H-indol-3-yl)propanoic acid
PubChem CID166609238
Molecular FormulaC13H12BrClN2O3
Molecular Weight359.61 g/mol
Exact Mass357.97
IUPAC Name2-acetamido-3-(5-bromo-6-chloro-1H-indol-3-yl)propanoic acid
SMILESCC(=O)NC(Cc1c[nH]c2cc(Cl)c(Br)cc12)C(=O)O
InChIInChI=1S/C13H12BrClN2O3/c1-6(18)17-12(13(19)20)2-7-5-16-11-4-10(15)9(14)3-8(7)11/h3-5,12,16H,2H2,1H3,(H,17,18)(H,19,20)
InChIKeyAXRHFXSIHZVEEP-UHFFFAOYSA-N
XLogP2.72
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.61
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-acetamido-3-(6-amino-1H-indol-3-yl)propanoic acid
CID 166609016
2-acetamido-3-(6-methoxy-1H-indol-3-yl)propanoic acid
CID 22309405
(2S)-2-acetamido-3-(7-bromo-1H-indol-3-yl)propanoic acid
CID 11336314
2-acetamido-3-[5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indol-3-yl]propanoic acid
CID 167891871
(2S)-2-[[(2S)-2-acetamido-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 10216569
2-acetamido-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid
CID 2735234
3-(5-bromo-1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 119257947
2-acetamido-3-[5-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]propanoic acid
CID 71504884
3-(5-bromo-1H-indol-3-yl)-2-(butanoylamino)propanoic acid
CID 119257930
2-acetamido-3-(2,4-dibromophenyl)propanoic acid
CID 167731368
(2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 40552419
(2S)-2-acetamido-3-(7-iodo-1H-indol-3-yl)propanoic acid
CID 11574284

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(5-bromo-6-chloro-1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-acetamido-3-(5-bromo-6-chloro-1H-indol-3-yl)propanoic acid (CID 166609238) is 2-acetamido-3-(5-bromo-6-chloro-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(5-bromo-6-chloro-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(5-bromo-6-chloro-1H-indol-3-yl)propanoic acid is CC(=O)NC(Cc1c[nH]c2cc(Cl)c(Br)cc12)C(=O)O.
What is the InChIKey of 2-acetamido-3-(5-bromo-6-chloro-1H-indol-3-yl)propanoic acid?
The InChIKey is AXRHFXSIHZVEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2O3/c1-6(18)17-12(13(19)20)2-7-5-16-11-4-10(15)9(14)3-8(7)11/h3-5,12,16H,2H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-acetamido-3-(5-bromo-6-chloro-1H-indol-3-yl)propanoic acid?
2-acetamido-3-(5-bromo-6-chloro-1H-indol-3-yl)propanoic acid has a molecular weight of 359.61 g/mol, XLogP of 2.72, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(5-bromo-6-chloro-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 166609238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).