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

C15H21FN2O3 — CID 178095684

IUPAC2-amino-3-(5-fluoro-6-methoxy-4-methyl-1H-indol-3-yl)propanoic acid;ethane
SMILESCC.COc1cc2[nH]cc(CC(N)C(=O)O)c2c(C)c1F
InChIInChI=1S/C13H15FN2O3.C2H6/c1-6-11-7(3-8(15)13(17)18)5-16-9(11)4-10(19-2)12(6)14;1-2/h4-5,8,16H,3,15H2,1-2H3,(H,17,18);1-2H3
InChIKeyFGGXPNWQYRPUNV-UHFFFAOYSA-N
MW296.34 g/mol
LogP2.60
Rot. Bonds4

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

2-amino-3-(5-fluoro-6-methoxy-4-methyl-1H-indol-3-yl)propanoic acid;ethane (PubChem CID 178095684) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is 2-amino-3-(5-fluoro-6-methoxy-4-methyl-1H-indol-3-yl)propanoic acid;ethane.

Molecular Properties

Compound Name2-amino-3-(5-fluoro-6-methoxy-4-methyl-1H-indol-3-yl)propanoic acid;ethane
PubChem CID178095684
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name2-amino-3-(5-fluoro-6-methoxy-4-methyl-1H-indol-3-yl)propanoic acid;ethane
SMILESCC.COc1cc2[nH]cc(CC(N)C(=O)O)c2c(C)c1F
InChIInChI=1S/C13H15FN2O3.C2H6/c1-6-11-7(3-8(15)13(17)18)5-16-9(11)4-10(19-2)12(6)14;1-2/h4-5,8,16H,3,15H2,1-2H3,(H,17,18);1-2H3
InChIKeyFGGXPNWQYRPUNV-UHFFFAOYSA-N
XLogP2.60
TPSA88.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-(5,6-difluoro-4-methoxy-7-methyl-1H-indol-3-yl)propanoic acid;ethane
CID 178095903
(2S)-2-amino-3-(4,6-dimethyl-1H-indol-3-yl)propanoic acid
CID 96598910
2-amino-3-(7-methoxy-4-methyl-1H-indol-3-yl)propanoic acid
CID 82383509
2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid;ethane
CID 145142426
(2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid
CID 175665456
(2S)-2-amino-3-(6-chloro-4-hydroxy-1H-indol-3-yl)propanoic acid
CID 162744818
2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;ethane
CID 145142449
2-amino-3-(3-fluoro-2,4,5-trimethoxyphenyl)propanoic acid
CID 117435384
2-amino-3-(4-fluoro-2-methoxy-5-methylphenyl)propanoic acid
CID 117326521
2-amino-3-(5-(18F)fluoro-2-methoxyphenyl)propanoic acid
CID 146168544
2-amino-3-(4-ethyl-5-fluoro-6,7-dimethoxy-1H-indol-3-yl)propanoic acid
CID 178096062
(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-fluoro-6-methoxy-4-methyl-1H-indol-3-yl)propanoic acid;ethane?
The IUPAC name of 2-amino-3-(5-fluoro-6-methoxy-4-methyl-1H-indol-3-yl)propanoic acid;ethane (CID 178095684) is 2-amino-3-(5-fluoro-6-methoxy-4-methyl-1H-indol-3-yl)propanoic acid;ethane.
What is the SMILES notation for 2-amino-3-(5-fluoro-6-methoxy-4-methyl-1H-indol-3-yl)propanoic acid;ethane?
The canonical SMILES for 2-amino-3-(5-fluoro-6-methoxy-4-methyl-1H-indol-3-yl)propanoic acid;ethane is CC.COc1cc2[nH]cc(CC(N)C(=O)O)c2c(C)c1F.
What is the InChIKey of 2-amino-3-(5-fluoro-6-methoxy-4-methyl-1H-indol-3-yl)propanoic acid;ethane?
The InChIKey is FGGXPNWQYRPUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3.C2H6/c1-6-11-7(3-8(15)13(17)18)5-16-9(11)4-10(19-2)12(6)14;1-2/h4-5,8,16H,3,15H2,1-2H3,(H,17,18);1-2H3.
What are the key properties of 2-amino-3-(5-fluoro-6-methoxy-4-methyl-1H-indol-3-yl)propanoic acid;ethane?
2-amino-3-(5-fluoro-6-methoxy-4-methyl-1H-indol-3-yl)propanoic acid;ethane has a molecular weight of 296.34 g/mol, XLogP of 2.60, 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-fluoro-6-methoxy-4-methyl-1H-indol-3-yl)propanoic acid;ethane is sourced from PubChem (CID 178095684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).