2-amino-2-(4-bromo-1-ethylindol-3-yl)acetic acid

C12H13BrN2O2 — CID 115073371

IUPAC2-amino-2-(4-bromo-1-ethylindol-3-yl)acetic acid
SMILESCCn1cc(C(N)C(=O)O)c2c(Br)cccc21
InChIInChI=1S/C12H13BrN2O2/c1-2-15-6-7(11(14)12(16)17)10-8(13)4-3-5-9(10)15/h3-6,11H,2,14H2,1H3,(H,16,17)
InChIKeyAREZPBCKFQYQBK-UHFFFAOYSA-N
MW297.15 g/mol
LogP2.51
Rot. Bonds3

About 2-amino-2-(4-bromo-1-ethylindol-3-yl)acetic acid

2-amino-2-(4-bromo-1-ethylindol-3-yl)acetic acid (PubChem CID 115073371) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is 2-amino-2-(4-bromo-1-ethylindol-3-yl)acetic acid.

Molecular Properties

Compound Name2-amino-2-(4-bromo-1-ethylindol-3-yl)acetic acid
PubChem CID115073371
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Name2-amino-2-(4-bromo-1-ethylindol-3-yl)acetic acid
SMILESCCn1cc(C(N)C(=O)O)c2c(Br)cccc21
InChIInChI=1S/C12H13BrN2O2/c1-2-15-6-7(11(14)12(16)17)10-8(13)4-3-5-9(10)15/h3-6,11H,2,14H2,1H3,(H,16,17)
InChIKeyAREZPBCKFQYQBK-UHFFFAOYSA-N
XLogP2.51
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(4-bromo-1-ethylindol-3-yl)acetic acid?
The IUPAC name of 2-amino-2-(4-bromo-1-ethylindol-3-yl)acetic acid (CID 115073371) is 2-amino-2-(4-bromo-1-ethylindol-3-yl)acetic acid.
What is the SMILES notation for 2-amino-2-(4-bromo-1-ethylindol-3-yl)acetic acid?
The canonical SMILES for 2-amino-2-(4-bromo-1-ethylindol-3-yl)acetic acid is CCn1cc(C(N)C(=O)O)c2c(Br)cccc21.
What is the InChIKey of 2-amino-2-(4-bromo-1-ethylindol-3-yl)acetic acid?
The InChIKey is AREZPBCKFQYQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-2-15-6-7(11(14)12(16)17)10-8(13)4-3-5-9(10)15/h3-6,11H,2,14H2,1H3,(H,16,17).
What are the key properties of 2-amino-2-(4-bromo-1-ethylindol-3-yl)acetic acid?
2-amino-2-(4-bromo-1-ethylindol-3-yl)acetic acid has a molecular weight of 297.15 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(4-bromo-1-ethylindol-3-yl)acetic acid is sourced from PubChem (CID 115073371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).