2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;2-amino-3-(6-fluoro-1H-indol-3-yl)propanoic acid

C22H22BrFN4O4 — CID 68979143

IUPAC2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;2-amino-3-(6-fluoro-1H-indol-3-yl)propanoic acid
SMILESNC(Cc1c[nH]c2cc(F)ccc12)C(=O)O.NC(Cc1c[nH]c2ccc(Br)cc12)C(=O)O
InChIInChI=1S/C11H11BrN2O2.C11H11FN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16;12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h2*1-2,4-5,9,14H,3,13H2,(H,15,16)
InChIKeyDIFWIXJPUSNLEP-UHFFFAOYSA-N
MW505.34 g/mol
LogP3.15
Rot. Bonds6

About 2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;2-amino-3-(6-fluoro-1H-indol-3-yl)propanoic acid

2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;2-amino-3-(6-fluoro-1H-indol-3-yl)propanoic acid (PubChem CID 68979143) has the molecular formula C22H22BrFN4O4 and a molecular weight of 505.34 g/mol. Its IUPAC name is 2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;2-amino-3-(6-fluoro-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;2-amino-3-(6-fluoro-1H-indol-3-yl)propanoic acid
PubChem CID68979143
Molecular FormulaC22H22BrFN4O4
Molecular Weight505.34 g/mol
Exact Mass504.08
IUPAC Name2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;2-amino-3-(6-fluoro-1H-indol-3-yl)propanoic acid
SMILESNC(Cc1c[nH]c2cc(F)ccc12)C(=O)O.NC(Cc1c[nH]c2ccc(Br)cc12)C(=O)O
InChIInChI=1S/C11H11BrN2O2.C11H11FN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16;12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h2*1-2,4-5,9,14H,3,13H2,(H,15,16)
InChIKeyDIFWIXJPUSNLEP-UHFFFAOYSA-N
XLogP3.15
TPSA158.22 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.34
LogP ≤ 53.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

(2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;hydrate
CID 24721259
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CID 161449131
(2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-chloro-1H-indol-3-yl)propanoic acid
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CID 171065115
2-[[2-amino-3-(5-fluoro-1H-indol-3-yl)propanoyl]amino]acetic acid
CID 78069026
3-(2-amino-2-carboxyethyl)-1H-indole-5-carboxylic acid
CID 22669189
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CID 86104362
4-amino-2-[(6-fluoro-1H-indol-3-yl)methyl]butanoic acid
CID 139519329
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrochloride
CID 21122035
2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;ethane
CID 145142449

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;2-amino-3-(6-fluoro-1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;2-amino-3-(6-fluoro-1H-indol-3-yl)propanoic acid (CID 68979143) is 2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;2-amino-3-(6-fluoro-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;2-amino-3-(6-fluoro-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;2-amino-3-(6-fluoro-1H-indol-3-yl)propanoic acid is NC(Cc1c[nH]c2cc(F)ccc12)C(=O)O.NC(Cc1c[nH]c2ccc(Br)cc12)C(=O)O.
What is the InChIKey of 2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;2-amino-3-(6-fluoro-1H-indol-3-yl)propanoic acid?
The InChIKey is DIFWIXJPUSNLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O2.C11H11FN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16;12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h2*1-2,4-5,9,14H,3,13H2,(H,15,16).
What are the key properties of 2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;2-amino-3-(6-fluoro-1H-indol-3-yl)propanoic acid?
2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;2-amino-3-(6-fluoro-1H-indol-3-yl)propanoic acid has a molecular weight of 505.34 g/mol, XLogP of 3.15, 6 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;2-amino-3-(6-fluoro-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 68979143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).