2-azaniumyl-3-(5-bromo-1H-indol-3-yl)propanoate

C11H11BrN2O2 — CID 44631736

IUPAC2-azaniumyl-3-(5-bromo-1H-indol-3-yl)propanoate
SMILES[NH3+]C(Cc1c[nH]c2ccc(Br)cc12)C(=O)[O-]
InChIInChI=1S/C11H11BrN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)
InChIKeyKZDNJQUJBMDHJW-UHFFFAOYSA-N
MW283.12 g/mol
LogP-0.17
Rot. Bonds3

About 2-azaniumyl-3-(5-bromo-1H-indol-3-yl)propanoate

2-azaniumyl-3-(5-bromo-1H-indol-3-yl)propanoate (PubChem CID 44631736) has the molecular formula C11H11BrN2O2 and a molecular weight of 283.12 g/mol. Its IUPAC name is 2-azaniumyl-3-(5-bromo-1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name2-azaniumyl-3-(5-bromo-1H-indol-3-yl)propanoate
PubChem CID44631736
Molecular FormulaC11H11BrN2O2
Molecular Weight283.12 g/mol
Exact Mass282.00
IUPAC Name2-azaniumyl-3-(5-bromo-1H-indol-3-yl)propanoate
SMILES[NH3+]C(Cc1c[nH]c2ccc(Br)cc12)C(=O)[O-]
InChIInChI=1S/C11H11BrN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)
InChIKeyKZDNJQUJBMDHJW-UHFFFAOYSA-N
XLogP-0.17
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-azaniumyl-3-(5-bromo-1H-indol-3-yl)propanoate?
The IUPAC name of 2-azaniumyl-3-(5-bromo-1H-indol-3-yl)propanoate (CID 44631736) is 2-azaniumyl-3-(5-bromo-1H-indol-3-yl)propanoate.
What is the SMILES notation for 2-azaniumyl-3-(5-bromo-1H-indol-3-yl)propanoate?
The canonical SMILES for 2-azaniumyl-3-(5-bromo-1H-indol-3-yl)propanoate is [NH3+]C(Cc1c[nH]c2ccc(Br)cc12)C(=O)[O-].
What is the InChIKey of 2-azaniumyl-3-(5-bromo-1H-indol-3-yl)propanoate?
The InChIKey is KZDNJQUJBMDHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16).
What are the key properties of 2-azaniumyl-3-(5-bromo-1H-indol-3-yl)propanoate?
2-azaniumyl-3-(5-bromo-1H-indol-3-yl)propanoate has a molecular weight of 283.12 g/mol, XLogP of -0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumyl-3-(5-bromo-1H-indol-3-yl)propanoate is sourced from PubChem (CID 44631736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).