2-amino-3-(4-ethyl-5-fluoro-6,7-dimethoxy-1H-indol-3-yl)propanoic acid

C15H19FN2O4 — CID 178096062

IUPAC2-amino-3-(4-ethyl-5-fluoro-6,7-dimethoxy-1H-indol-3-yl)propanoic acid
SMILESCCc1c(F)c(OC)c(OC)c2[nH]cc(CC(N)C(=O)O)c12
InChIInChI=1S/C15H19FN2O4/c1-4-8-10-7(5-9(17)15(19)20)6-18-12(10)14(22-3)13(21-2)11(8)16/h6,9,18H,4-5,17H2,1-3H3,(H,19,20)
InChIKeyPNBLNQNSGLTDTM-UHFFFAOYSA-N
MW310.33 g/mol
LogP1.84
Rot. Bonds6

About 2-amino-3-(4-ethyl-5-fluoro-6,7-dimethoxy-1H-indol-3-yl)propanoic acid

2-amino-3-(4-ethyl-5-fluoro-6,7-dimethoxy-1H-indol-3-yl)propanoic acid (PubChem CID 178096062) has the molecular formula C15H19FN2O4 and a molecular weight of 310.33 g/mol. Its IUPAC name is 2-amino-3-(4-ethyl-5-fluoro-6,7-dimethoxy-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(4-ethyl-5-fluoro-6,7-dimethoxy-1H-indol-3-yl)propanoic acid
PubChem CID178096062
Molecular FormulaC15H19FN2O4
Molecular Weight310.33 g/mol
Exact Mass310.13
IUPAC Name2-amino-3-(4-ethyl-5-fluoro-6,7-dimethoxy-1H-indol-3-yl)propanoic acid
SMILESCCc1c(F)c(OC)c(OC)c2[nH]cc(CC(N)C(=O)O)c12
InChIInChI=1S/C15H19FN2O4/c1-4-8-10-7(5-9(17)15(19)20)6-18-12(10)14(22-3)13(21-2)11(8)16/h6,9,18H,4-5,17H2,1-3H3,(H,19,20)
InChIKeyPNBLNQNSGLTDTM-UHFFFAOYSA-N
XLogP1.84
TPSA97.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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
CID 178096014
CID 178096014
2-amino-3-(7-methoxy-4-methyl-1H-indol-3-yl)propanoic acid
CID 82383509
2-amino-3-(5-fluoro-6-methoxy-4-methyl-1H-indol-3-yl)propanoic acid;ethane
CID 178095684
2-amino-3-(5-bromo-2,3-difluoro-4-methoxyphenyl)propanoic acid
CID 117494624
2-amino-3-(3-ethyl-2,4-dimethoxyphenyl)propanoic acid
CID 117385932
2-amino-3-(7-methoxy-1H-indol-3-yl)propanoic acid;ethane
CID 145142398
2-amino-3-(3-fluoro-2,4,5-trimethoxyphenyl)propanoic acid
CID 117435384
2-amino-3-(5,7-difluoro-1H-indol-3-yl)propanoic acid
CID 15677225
(2S)-2-amino-3-(7-methoxy-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473904
2-amino-3-(2-ethyl-3-fluoro-4-hydroxyphenyl)propanoic acid
CID 155926335
2-amino-3-(4-chloro-3,5-difluoro-2-methoxyphenyl)propanoic acid
CID 117418267

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-ethyl-5-fluoro-6,7-dimethoxy-1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-amino-3-(4-ethyl-5-fluoro-6,7-dimethoxy-1H-indol-3-yl)propanoic acid (CID 178096062) is 2-amino-3-(4-ethyl-5-fluoro-6,7-dimethoxy-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(4-ethyl-5-fluoro-6,7-dimethoxy-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(4-ethyl-5-fluoro-6,7-dimethoxy-1H-indol-3-yl)propanoic acid is CCc1c(F)c(OC)c(OC)c2[nH]cc(CC(N)C(=O)O)c12.
What is the InChIKey of 2-amino-3-(4-ethyl-5-fluoro-6,7-dimethoxy-1H-indol-3-yl)propanoic acid?
The InChIKey is PNBLNQNSGLTDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O4/c1-4-8-10-7(5-9(17)15(19)20)6-18-12(10)14(22-3)13(21-2)11(8)16/h6,9,18H,4-5,17H2,1-3H3,(H,19,20).
What are the key properties of 2-amino-3-(4-ethyl-5-fluoro-6,7-dimethoxy-1H-indol-3-yl)propanoic acid?
2-amino-3-(4-ethyl-5-fluoro-6,7-dimethoxy-1H-indol-3-yl)propanoic acid has a molecular weight of 310.33 g/mol, XLogP of 1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-ethyl-5-fluoro-6,7-dimethoxy-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 178096062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).