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

C17H28N2O3 — CID 145142423

IUPAC2-amino-3-(5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid;ethane
SMILESCC.CC.COc1ccc2[nH]c(C)c(CC(N)C(=O)O)c2c1
InChIInChI=1S/C13H16N2O3.2C2H6/c1-7-9(6-11(14)13(16)17)10-5-8(18-2)3-4-12(10)15-7;2*1-2/h3-5,11,15H,6,14H2,1-2H3,(H,16,17);2*1-2H3
InChIKeyDHWKAGGEHIYXBD-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.49
Rot. Bonds4

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

2-amino-3-(5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid;ethane (PubChem CID 145142423) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is 2-amino-3-(5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid;ethane.

Molecular Properties

Compound Name2-amino-3-(5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid;ethane
PubChem CID145142423
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name2-amino-3-(5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid;ethane
SMILESCC.CC.COc1ccc2[nH]c(C)c(CC(N)C(=O)O)c2c1
InChIInChI=1S/C13H16N2O3.2C2H6/c1-7-9(6-11(14)13(16)17)10-5-8(18-2)3-4-12(10)15-7;2*1-2/h3-5,11,15H,6,14H2,1-2H3,(H,16,17);2*1-2H3
InChIKeyDHWKAGGEHIYXBD-UHFFFAOYSA-N
XLogP3.49
TPSA88.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-(5-chloro-2-methyl-1H-indol-3-yl)propanoic acid
CID 91184565
(2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid
CID 175665456
2-amino-3-(6-hydroxy-2-methyl-1H-indol-3-yl)propanoic acid
CID 82620288
2-amino-3-(2-methyl-5,6,7,8-tetrahydro-1H-benzo[f]indol-3-yl)propanoic acid
CID 83984661
2-amino-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoic acid;hydrochloride
CID 13342125
N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]cyclobutanecarboxamide
CID 113086137
N-[(5-methoxy-2-methyl-1H-indol-3-yl)methyl]propan-2-amine
CID 65335671
1-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone
CID 604823
3-(5-methoxy-3-methyl-1H-indol-2-yl)-2-methylpropanoic acid
CID 84632755
(2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid
CID 68815122
5-methoxy-2-methyl-3-prop-2-enyl-1H-indole
CID 156558108
[acetyloxy(phenyl)methyl] 2-(5-methoxy-2-methyl-1H-indol-3-yl)acetate
CID 70621341

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid;ethane?
The IUPAC name of 2-amino-3-(5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid;ethane (CID 145142423) is 2-amino-3-(5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid;ethane.
What is the SMILES notation for 2-amino-3-(5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid;ethane?
The canonical SMILES for 2-amino-3-(5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid;ethane is CC.CC.COc1ccc2[nH]c(C)c(CC(N)C(=O)O)c2c1.
What is the InChIKey of 2-amino-3-(5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid;ethane?
The InChIKey is DHWKAGGEHIYXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3.2C2H6/c1-7-9(6-11(14)13(16)17)10-5-8(18-2)3-4-12(10)15-7;2*1-2/h3-5,11,15H,6,14H2,1-2H3,(H,16,17);2*1-2H3.
What are the key properties of 2-amino-3-(5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid;ethane?
2-amino-3-(5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid;ethane has a molecular weight of 308.42 g/mol, XLogP of 3.49, 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-methoxy-2-methyl-1H-indol-3-yl)propanoic acid;ethane is sourced from PubChem (CID 145142423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).