2-amino-3-[6-(2-ethoxyethyl)-1-methyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl]propanoic acid

C18H25N3O3 — CID 83984029

IUPAC2-amino-3-[6-(2-ethoxyethyl)-1-methyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl]propanoic acid
SMILESCCOCCN1Cc2cc3c(CC(N)C(=O)O)cn(C)c3cc2C1
InChIInChI=1S/C18H25N3O3/c1-3-24-5-4-21-10-12-6-15-14(7-16(19)18(22)23)9-20(2)17(15)8-13(12)11-21/h6,8-9,16H,3-5,7,10-11,19H2,1-2H3,(H,22,23)
InChIKeyHLWLGJMVOYLXEM-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.48
Rot. Bonds7

About 2-amino-3-[6-(2-ethoxyethyl)-1-methyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl]propanoic acid

2-amino-3-[6-(2-ethoxyethyl)-1-methyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl]propanoic acid (PubChem CID 83984029) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-amino-3-[6-(2-ethoxyethyl)-1-methyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[6-(2-ethoxyethyl)-1-methyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl]propanoic acid
PubChem CID83984029
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name2-amino-3-[6-(2-ethoxyethyl)-1-methyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl]propanoic acid
SMILESCCOCCN1Cc2cc3c(CC(N)C(=O)O)cn(C)c3cc2C1
InChIInChI=1S/C18H25N3O3/c1-3-24-5-4-21-10-12-6-15-14(7-16(19)18(22)23)9-20(2)17(15)8-13(12)11-21/h6,8-9,16H,3-5,7,10-11,19H2,1-2H3,(H,22,23)
InChIKeyHLWLGJMVOYLXEM-UHFFFAOYSA-N
XLogP1.48
TPSA80.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[6-(2-ethoxyethyl)-1-methyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl]propanoic acid?
The IUPAC name of 2-amino-3-[6-(2-ethoxyethyl)-1-methyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl]propanoic acid (CID 83984029) is 2-amino-3-[6-(2-ethoxyethyl)-1-methyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[6-(2-ethoxyethyl)-1-methyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[6-(2-ethoxyethyl)-1-methyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl]propanoic acid is CCOCCN1Cc2cc3c(CC(N)C(=O)O)cn(C)c3cc2C1.
What is the InChIKey of 2-amino-3-[6-(2-ethoxyethyl)-1-methyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl]propanoic acid?
The InChIKey is HLWLGJMVOYLXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-3-24-5-4-21-10-12-6-15-14(7-16(19)18(22)23)9-20(2)17(15)8-13(12)11-21/h6,8-9,16H,3-5,7,10-11,19H2,1-2H3,(H,22,23).
What are the key properties of 2-amino-3-[6-(2-ethoxyethyl)-1-methyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl]propanoic acid?
2-amino-3-[6-(2-ethoxyethyl)-1-methyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl]propanoic acid has a molecular weight of 331.42 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[6-(2-ethoxyethyl)-1-methyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl]propanoic acid is sourced from PubChem (CID 83984029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).