3-[7-[1-[[aminooxy-(3,4-diethoxyphenyl)methylidene]amino]ethenyl]-1-methylindol-3-yl]propanoic acid

C25H29N3O5 — CID 89124949

IUPAC3-[7-[1-[[aminooxy-(3,4-diethoxyphenyl)methylidene]amino]ethenyl]-1-methylindol-3-yl]propanoic acid
SMILESC=C(/N=C(\ON)c1ccc(OCC)c(OCC)c1)c1cccc2c(CCC(=O)O)cn(C)c12
InChIInChI=1S/C25H29N3O5/c1-5-31-21-12-10-17(14-22(21)32-6-2)25(33-26)27-16(3)19-8-7-9-20-18(11-13-23(29)30)15-28(4)24(19)20/h7-10,12,14-15H,3,5-6,11,13,26H2,1-2,4H3,(H,29,30)/b27-25-
InChIKeyRMUITUZAMSMTGG-RFBIWTDZSA-N
MW451.52 g/mol
LogP4.30
Rot. Bonds10

About 3-[7-[1-[[aminooxy-(3,4-diethoxyphenyl)methylidene]amino]ethenyl]-1-methylindol-3-yl]propanoic acid

3-[7-[1-[[aminooxy-(3,4-diethoxyphenyl)methylidene]amino]ethenyl]-1-methylindol-3-yl]propanoic acid (PubChem CID 89124949) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is 3-[7-[1-[[aminooxy-(3,4-diethoxyphenyl)methylidene]amino]ethenyl]-1-methylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-[1-[[aminooxy-(3,4-diethoxyphenyl)methylidene]amino]ethenyl]-1-methylindol-3-yl]propanoic acid
PubChem CID89124949
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name3-[7-[1-[[aminooxy-(3,4-diethoxyphenyl)methylidene]amino]ethenyl]-1-methylindol-3-yl]propanoic acid
SMILESC=C(/N=C(\ON)c1ccc(OCC)c(OCC)c1)c1cccc2c(CCC(=O)O)cn(C)c12
InChIInChI=1S/C25H29N3O5/c1-5-31-21-12-10-17(14-22(21)32-6-2)25(33-26)27-16(3)19-8-7-9-20-18(11-13-23(29)30)15-28(4)24(19)20/h7-10,12,14-15H,3,5-6,11,13,26H2,1-2,4H3,(H,29,30)/b27-25-
InChIKeyRMUITUZAMSMTGG-RFBIWTDZSA-N
XLogP4.30
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[1-[[aminooxy-(3,4-diethoxyphenyl)methylidene]amino]ethenyl]-1-methylindol-3-yl]propanoic acid?
The IUPAC name of 3-[7-[1-[[aminooxy-(3,4-diethoxyphenyl)methylidene]amino]ethenyl]-1-methylindol-3-yl]propanoic acid (CID 89124949) is 3-[7-[1-[[aminooxy-(3,4-diethoxyphenyl)methylidene]amino]ethenyl]-1-methylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[7-[1-[[aminooxy-(3,4-diethoxyphenyl)methylidene]amino]ethenyl]-1-methylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[7-[1-[[aminooxy-(3,4-diethoxyphenyl)methylidene]amino]ethenyl]-1-methylindol-3-yl]propanoic acid is C=C(/N=C(\ON)c1ccc(OCC)c(OCC)c1)c1cccc2c(CCC(=O)O)cn(C)c12.
What is the InChIKey of 3-[7-[1-[[aminooxy-(3,4-diethoxyphenyl)methylidene]amino]ethenyl]-1-methylindol-3-yl]propanoic acid?
The InChIKey is RMUITUZAMSMTGG-RFBIWTDZSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-5-31-21-12-10-17(14-22(21)32-6-2)25(33-26)27-16(3)19-8-7-9-20-18(11-13-23(29)30)15-28(4)24(19)20/h7-10,12,14-15H,3,5-6,11,13,26H2,1-2,4H3,(H,29,30)/b27-25-.
What are the key properties of 3-[7-[1-[[aminooxy-(3,4-diethoxyphenyl)methylidene]amino]ethenyl]-1-methylindol-3-yl]propanoic acid?
3-[7-[1-[[aminooxy-(3,4-diethoxyphenyl)methylidene]amino]ethenyl]-1-methylindol-3-yl]propanoic acid has a molecular weight of 451.52 g/mol, XLogP of 4.30, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[1-[[aminooxy-(3,4-diethoxyphenyl)methylidene]amino]ethenyl]-1-methylindol-3-yl]propanoic acid is sourced from PubChem (CID 89124949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).