2-amino-3-(7-methoxy-4-methyl-1H-indol-3-yl)propanoic acid

C13H16N2O3 — CID 82383509

IUPAC2-amino-3-(7-methoxy-4-methyl-1H-indol-3-yl)propanoic acid
SMILESCOc1ccc(C)c2c(CC(N)C(=O)O)c[nH]c12
InChIInChI=1S/C13H16N2O3/c1-7-3-4-10(18-2)12-11(7)8(6-15-12)5-9(14)13(16)17/h3-4,6,9,15H,5,14H2,1-2H3,(H,16,17)
InChIKeyIEQHPEUIGHFGND-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.44
Rot. Bonds4

About 2-amino-3-(7-methoxy-4-methyl-1H-indol-3-yl)propanoic acid

2-amino-3-(7-methoxy-4-methyl-1H-indol-3-yl)propanoic acid (PubChem CID 82383509) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-amino-3-(7-methoxy-4-methyl-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(7-methoxy-4-methyl-1H-indol-3-yl)propanoic acid
PubChem CID82383509
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2-amino-3-(7-methoxy-4-methyl-1H-indol-3-yl)propanoic acid
SMILESCOc1ccc(C)c2c(CC(N)C(=O)O)c[nH]c12
InChIInChI=1S/C13H16N2O3/c1-7-3-4-10(18-2)12-11(7)8(6-15-12)5-9(14)13(16)17/h3-4,6,9,15H,5,14H2,1-2H3,(H,16,17)
InChIKeyIEQHPEUIGHFGND-UHFFFAOYSA-N
XLogP1.44
TPSA88.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-3-(7-methoxy-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473904
2-amino-3-(7-methoxy-1H-indol-3-yl)propanoic acid;ethane
CID 145142398
2-amino-3-(8-methoxy-2-oxo-1H-quinolin-5-yl)propanoic acid
CID 13342139
2-amino-3-(5,6-difluoro-4-methoxy-7-methyl-1H-indol-3-yl)propanoic acid;ethane
CID 178095903
2-amino-3-(5-fluoro-6-methoxy-4-methyl-1H-indol-3-yl)propanoic acid;ethane
CID 178095684
2-amino-3-(2-bromo-7-methoxy-1,4-dimethylindol-3-yl)propanoic acid
CID 84646705
2-amino-3-(4-ethyl-5-fluoro-6,7-dimethoxy-1H-indol-3-yl)propanoic acid
CID 178096062
2-amino-3-(5-(18F)fluoro-2-methoxyphenyl)propanoic acid
CID 146168544
2-amino-3-(6-amino-7-hydroxy-1H-indol-3-yl)propanoic acid
CID 134607267
(2S)-2-amino-3-(4,6-dimethyl-1H-indol-3-yl)propanoic acid
CID 96598910
(2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid
CID 175665456
2-amino-3-(5-methyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473699

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(7-methoxy-4-methyl-1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-amino-3-(7-methoxy-4-methyl-1H-indol-3-yl)propanoic acid (CID 82383509) is 2-amino-3-(7-methoxy-4-methyl-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(7-methoxy-4-methyl-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(7-methoxy-4-methyl-1H-indol-3-yl)propanoic acid is COc1ccc(C)c2c(CC(N)C(=O)O)c[nH]c12.
What is the InChIKey of 2-amino-3-(7-methoxy-4-methyl-1H-indol-3-yl)propanoic acid?
The InChIKey is IEQHPEUIGHFGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-7-3-4-10(18-2)12-11(7)8(6-15-12)5-9(14)13(16)17/h3-4,6,9,15H,5,14H2,1-2H3,(H,16,17).
What are the key properties of 2-amino-3-(7-methoxy-4-methyl-1H-indol-3-yl)propanoic acid?
2-amino-3-(7-methoxy-4-methyl-1H-indol-3-yl)propanoic acid has a molecular weight of 248.28 g/mol, XLogP of 1.44, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(7-methoxy-4-methyl-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 82383509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).