2-amino-3-(5,6-difluoro-4-methoxy-7-methyl-1H-indol-3-yl)propanoic acid;ethane

C15H20F2N2O3 — CID 178095903

IUPAC2-amino-3-(5,6-difluoro-4-methoxy-7-methyl-1H-indol-3-yl)propanoic acid;ethane
SMILESCC.COc1c(F)c(F)c(C)c2[nH]cc(CC(N)C(=O)O)c12
InChIInChI=1S/C13H14F2N2O3.C2H6/c1-5-9(14)10(15)12(20-2)8-6(4-17-11(5)8)3-7(16)13(18)19;1-2/h4,7,17H,3,16H2,1-2H3,(H,18,19);1-2H3
InChIKeyMAENFZUQTHIRIV-UHFFFAOYSA-N
MW314.33 g/mol
LogP2.74
Rot. Bonds4

About 2-amino-3-(5,6-difluoro-4-methoxy-7-methyl-1H-indol-3-yl)propanoic acid;ethane

2-amino-3-(5,6-difluoro-4-methoxy-7-methyl-1H-indol-3-yl)propanoic acid;ethane (PubChem CID 178095903) has the molecular formula C15H20F2N2O3 and a molecular weight of 314.33 g/mol. Its IUPAC name is 2-amino-3-(5,6-difluoro-4-methoxy-7-methyl-1H-indol-3-yl)propanoic acid;ethane.

Molecular Properties

Compound Name2-amino-3-(5,6-difluoro-4-methoxy-7-methyl-1H-indol-3-yl)propanoic acid;ethane
PubChem CID178095903
Molecular FormulaC15H20F2N2O3
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Name2-amino-3-(5,6-difluoro-4-methoxy-7-methyl-1H-indol-3-yl)propanoic acid;ethane
SMILESCC.COc1c(F)c(F)c(C)c2[nH]cc(CC(N)C(=O)O)c12
InChIInChI=1S/C13H14F2N2O3.C2H6/c1-5-9(14)10(15)12(20-2)8-6(4-17-11(5)8)3-7(16)13(18)19;1-2/h4,7,17H,3,16H2,1-2H3,(H,18,19);1-2H3
InChIKeyMAENFZUQTHIRIV-UHFFFAOYSA-N
XLogP2.74
TPSA88.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-(4-ethyl-5-fluoro-6,7-dimethoxy-1H-indol-3-yl)propanoic acid
CID 178096062
2-amino-3-(5-fluoro-6-methoxy-4-methyl-1H-indol-3-yl)propanoic acid;ethane
CID 178095684
CID 178096014
CID 178096014
2-amino-3-(7-methoxy-4-methyl-1H-indol-3-yl)propanoic acid
CID 82383509
2-amino-3-(5-bromo-2,3-difluoro-4-methoxyphenyl)propanoic acid
CID 117494624
2-amino-3-(7-methoxy-1H-indol-3-yl)propanoic acid;ethane
CID 145142398
2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid;ethane
CID 145142426
2-amino-3-(4-chloro-3,5-difluoro-2-methoxyphenyl)propanoic acid
CID 117418267
2-amino-3-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)propanoic acid
CID 84701184
2-amino-3-(3-fluoro-2,4,5-trimethoxyphenyl)propanoic acid
CID 117435384
2-amino-3-(3,4-dimethoxy-2,5-dimethylphenyl)propanoic acid
CID 117385942
(2S)-2-amino-3-(4-(18F)fluoro-1H-indol-3-yl)propanoic acid
CID 177451224

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(5,6-difluoro-4-methoxy-7-methyl-1H-indol-3-yl)propanoic acid;ethane?
The IUPAC name of 2-amino-3-(5,6-difluoro-4-methoxy-7-methyl-1H-indol-3-yl)propanoic acid;ethane (CID 178095903) is 2-amino-3-(5,6-difluoro-4-methoxy-7-methyl-1H-indol-3-yl)propanoic acid;ethane.
What is the SMILES notation for 2-amino-3-(5,6-difluoro-4-methoxy-7-methyl-1H-indol-3-yl)propanoic acid;ethane?
The canonical SMILES for 2-amino-3-(5,6-difluoro-4-methoxy-7-methyl-1H-indol-3-yl)propanoic acid;ethane is CC.COc1c(F)c(F)c(C)c2[nH]cc(CC(N)C(=O)O)c12.
What is the InChIKey of 2-amino-3-(5,6-difluoro-4-methoxy-7-methyl-1H-indol-3-yl)propanoic acid;ethane?
The InChIKey is MAENFZUQTHIRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O3.C2H6/c1-5-9(14)10(15)12(20-2)8-6(4-17-11(5)8)3-7(16)13(18)19;1-2/h4,7,17H,3,16H2,1-2H3,(H,18,19);1-2H3.
What are the key properties of 2-amino-3-(5,6-difluoro-4-methoxy-7-methyl-1H-indol-3-yl)propanoic acid;ethane?
2-amino-3-(5,6-difluoro-4-methoxy-7-methyl-1H-indol-3-yl)propanoic acid;ethane has a molecular weight of 314.33 g/mol, XLogP of 2.74, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(5,6-difluoro-4-methoxy-7-methyl-1H-indol-3-yl)propanoic acid;ethane is sourced from PubChem (CID 178095903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).