2-[[2-(6-bromoindol-1-yl)acetyl]amino]acetic acid

C12H11BrN2O3 — CID 29131252

IUPAC2-[[2-(6-bromoindol-1-yl)acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)Cn1ccc2ccc(Br)cc21
InChIInChI=1S/C12H11BrN2O3/c13-9-2-1-8-3-4-15(10(8)5-9)7-11(16)14-6-12(17)18/h1-5H,6-7H2,(H,14,16)(H,17,18)
InChIKeyCWLHYPMSORHOPU-UHFFFAOYSA-N
MW311.14 g/mol
LogP1.60
Rot. Bonds4

About 2-[[2-(6-bromoindol-1-yl)acetyl]amino]acetic acid

2-[[2-(6-bromoindol-1-yl)acetyl]amino]acetic acid (PubChem CID 29131252) has the molecular formula C12H11BrN2O3 and a molecular weight of 311.14 g/mol. Its IUPAC name is 2-[[2-(6-bromoindol-1-yl)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(6-bromoindol-1-yl)acetyl]amino]acetic acid
PubChem CID29131252
Molecular FormulaC12H11BrN2O3
Molecular Weight311.14 g/mol
Exact Mass310.00
IUPAC Name2-[[2-(6-bromoindol-1-yl)acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)Cn1ccc2ccc(Br)cc21
InChIInChI=1S/C12H11BrN2O3/c13-9-2-1-8-3-4-15(10(8)5-9)7-11(16)14-6-12(17)18/h1-5H,6-7H2,(H,14,16)(H,17,18)
InChIKeyCWLHYPMSORHOPU-UHFFFAOYSA-N
XLogP1.60
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(6-bromoindol-1-yl)acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-(6-bromoindol-1-yl)acetyl]amino]acetic acid (CID 29131252) is 2-[[2-(6-bromoindol-1-yl)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(6-bromoindol-1-yl)acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(6-bromoindol-1-yl)acetyl]amino]acetic acid is O=C(O)CNC(=O)Cn1ccc2ccc(Br)cc21.
What is the InChIKey of 2-[[2-(6-bromoindol-1-yl)acetyl]amino]acetic acid?
The InChIKey is CWLHYPMSORHOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3/c13-9-2-1-8-3-4-15(10(8)5-9)7-11(16)14-6-12(17)18/h1-5H,6-7H2,(H,14,16)(H,17,18).
What are the key properties of 2-[[2-(6-bromoindol-1-yl)acetyl]amino]acetic acid?
2-[[2-(6-bromoindol-1-yl)acetyl]amino]acetic acid has a molecular weight of 311.14 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(6-bromoindol-1-yl)acetyl]amino]acetic acid is sourced from PubChem (CID 29131252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).