2-amino-3-(2-bromo-5-chloro-1-methylindol-3-yl)propanoic acid

C12H12BrClN2O2 — CID 84646340

IUPAC2-amino-3-(2-bromo-5-chloro-1-methylindol-3-yl)propanoic acid
SMILESCn1c(Br)c(CC(N)C(=O)O)c2cc(Cl)ccc21
InChIInChI=1S/C12H12BrClN2O2/c1-16-10-3-2-6(14)4-7(10)8(11(16)13)5-9(15)12(17)18/h2-4,9H,5,15H2,1H3,(H,17,18)
InChIKeyBWXNDIXXRHHCLR-UHFFFAOYSA-N
MW331.60 g/mol
LogP2.55
Rot. Bonds3

About 2-amino-3-(2-bromo-5-chloro-1-methylindol-3-yl)propanoic acid

2-amino-3-(2-bromo-5-chloro-1-methylindol-3-yl)propanoic acid (PubChem CID 84646340) has the molecular formula C12H12BrClN2O2 and a molecular weight of 331.60 g/mol. Its IUPAC name is 2-amino-3-(2-bromo-5-chloro-1-methylindol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(2-bromo-5-chloro-1-methylindol-3-yl)propanoic acid
PubChem CID84646340
Molecular FormulaC12H12BrClN2O2
Molecular Weight331.60 g/mol
Exact Mass329.98
IUPAC Name2-amino-3-(2-bromo-5-chloro-1-methylindol-3-yl)propanoic acid
SMILESCn1c(Br)c(CC(N)C(=O)O)c2cc(Cl)ccc21
InChIInChI=1S/C12H12BrClN2O2/c1-16-10-3-2-6(14)4-7(10)8(11(16)13)5-9(15)12(17)18/h2-4,9H,5,15H2,1H3,(H,17,18)
InChIKeyBWXNDIXXRHHCLR-UHFFFAOYSA-N
XLogP2.55
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.60
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-bromo-5-chloro-1-methylindol-3-yl)propanoic acid?
The IUPAC name of 2-amino-3-(2-bromo-5-chloro-1-methylindol-3-yl)propanoic acid (CID 84646340) is 2-amino-3-(2-bromo-5-chloro-1-methylindol-3-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(2-bromo-5-chloro-1-methylindol-3-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(2-bromo-5-chloro-1-methylindol-3-yl)propanoic acid is Cn1c(Br)c(CC(N)C(=O)O)c2cc(Cl)ccc21.
What is the InChIKey of 2-amino-3-(2-bromo-5-chloro-1-methylindol-3-yl)propanoic acid?
The InChIKey is BWXNDIXXRHHCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2O2/c1-16-10-3-2-6(14)4-7(10)8(11(16)13)5-9(15)12(17)18/h2-4,9H,5,15H2,1H3,(H,17,18).
What are the key properties of 2-amino-3-(2-bromo-5-chloro-1-methylindol-3-yl)propanoic acid?
2-amino-3-(2-bromo-5-chloro-1-methylindol-3-yl)propanoic acid has a molecular weight of 331.60 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-bromo-5-chloro-1-methylindol-3-yl)propanoic acid is sourced from PubChem (CID 84646340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).