2-amino-3-(2-bromo-7-methoxy-1,4-dimethylindol-3-yl)propanoic acid

C14H17BrN2O3 — CID 84646705

IUPAC2-amino-3-(2-bromo-7-methoxy-1,4-dimethylindol-3-yl)propanoic acid
SMILESCOc1ccc(C)c2c(CC(N)C(=O)O)c(Br)n(C)c12
InChIInChI=1S/C14H17BrN2O3/c1-7-4-5-10(20-3)12-11(7)8(13(15)17(12)2)6-9(16)14(18)19/h4-5,9H,6,16H2,1-3H3,(H,18,19)
InChIKeyGOPJAJYBUOATMU-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.21
Rot. Bonds4

About 2-amino-3-(2-bromo-7-methoxy-1,4-dimethylindol-3-yl)propanoic acid

2-amino-3-(2-bromo-7-methoxy-1,4-dimethylindol-3-yl)propanoic acid (PubChem CID 84646705) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 2-amino-3-(2-bromo-7-methoxy-1,4-dimethylindol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(2-bromo-7-methoxy-1,4-dimethylindol-3-yl)propanoic acid
PubChem CID84646705
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name2-amino-3-(2-bromo-7-methoxy-1,4-dimethylindol-3-yl)propanoic acid
SMILESCOc1ccc(C)c2c(CC(N)C(=O)O)c(Br)n(C)c12
InChIInChI=1S/C14H17BrN2O3/c1-7-4-5-10(20-3)12-11(7)8(13(15)17(12)2)6-9(16)14(18)19/h4-5,9H,6,16H2,1-3H3,(H,18,19)
InChIKeyGOPJAJYBUOATMU-UHFFFAOYSA-N
XLogP2.21
TPSA77.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(5-methoxy-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473961
2-amino-3-(7-methoxy-4-methyl-1H-indol-3-yl)propanoic acid
CID 82383509
2-amino-3-(6-bromo-2-hydroxy-3-methoxyphenyl)propanoic acid
CID 117468151
2-amino-3-(3,6-dimethoxy-2-propan-2-ylphenyl)propanoic acid
CID 117421664
2-amino-3-(2-methoxy-3-methyl-6-propan-2-ylphenyl)propanoic acid
CID 117381633
3-(2-bromo-6-methoxy-3-methylphenyl)-2-methylpropanoic acid
CID 84813954
2-amino-3-(5-(18F)fluoro-2-methoxyphenyl)propanoic acid
CID 146168544
2-(4,7-dimethoxy-1,2-dimethylindol-3-yl)acetic acid
CID 82501280
(2S)-2-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid
CID 93478159
2-amino-3-(7-methoxy-1-methylindol-3-yl)propanoic acid;ethane
CID 142339146
2-amino-3-(2,3,6-trimethylphenyl)propanoic acid
CID 122505443
2-amino-3-(2-fluoro-6-hydroxy-3-methoxyphenyl)propanoic acid
CID 84792577

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-bromo-7-methoxy-1,4-dimethylindol-3-yl)propanoic acid?
The IUPAC name of 2-amino-3-(2-bromo-7-methoxy-1,4-dimethylindol-3-yl)propanoic acid (CID 84646705) is 2-amino-3-(2-bromo-7-methoxy-1,4-dimethylindol-3-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(2-bromo-7-methoxy-1,4-dimethylindol-3-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(2-bromo-7-methoxy-1,4-dimethylindol-3-yl)propanoic acid is COc1ccc(C)c2c(CC(N)C(=O)O)c(Br)n(C)c12.
What is the InChIKey of 2-amino-3-(2-bromo-7-methoxy-1,4-dimethylindol-3-yl)propanoic acid?
The InChIKey is GOPJAJYBUOATMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-7-4-5-10(20-3)12-11(7)8(13(15)17(12)2)6-9(16)14(18)19/h4-5,9H,6,16H2,1-3H3,(H,18,19).
What are the key properties of 2-amino-3-(2-bromo-7-methoxy-1,4-dimethylindol-3-yl)propanoic acid?
2-amino-3-(2-bromo-7-methoxy-1,4-dimethylindol-3-yl)propanoic acid has a molecular weight of 341.21 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-bromo-7-methoxy-1,4-dimethylindol-3-yl)propanoic acid is sourced from PubChem (CID 84646705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).