5-(diethoxyphosphorylmethyl)indole-1,2-dicarboxylic acid

C15H18NO7P — CID 155144978

IUPAC5-(diethoxyphosphorylmethyl)indole-1,2-dicarboxylic acid
SMILESCCOP(=O)(Cc1ccc2c(c1)cc(C(=O)O)n2C(=O)O)OCC
InChIInChI=1S/C15H18NO7P/c1-3-22-24(21,23-4-2)9-10-5-6-12-11(7-10)8-13(14(17)18)16(12)15(19)20/h5-8H,3-4,9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyOWDNIFZUVFJVPG-UHFFFAOYSA-N
MW355.28 g/mol
LogP3.63
Rot. Bonds7

About 5-(diethoxyphosphorylmethyl)indole-1,2-dicarboxylic acid

5-(diethoxyphosphorylmethyl)indole-1,2-dicarboxylic acid (PubChem CID 155144978) has the molecular formula C15H18NO7P and a molecular weight of 355.28 g/mol. Its IUPAC name is 5-(diethoxyphosphorylmethyl)indole-1,2-dicarboxylic acid.

Molecular Properties

Compound Name5-(diethoxyphosphorylmethyl)indole-1,2-dicarboxylic acid
PubChem CID155144978
Molecular FormulaC15H18NO7P
Molecular Weight355.28 g/mol
Exact Mass355.08
IUPAC Name5-(diethoxyphosphorylmethyl)indole-1,2-dicarboxylic acid
SMILESCCOP(=O)(Cc1ccc2c(c1)cc(C(=O)O)n2C(=O)O)OCC
InChIInChI=1S/C15H18NO7P/c1-3-22-24(21,23-4-2)9-10-5-6-12-11(7-10)8-13(14(17)18)16(12)15(19)20/h5-8H,3-4,9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyOWDNIFZUVFJVPG-UHFFFAOYSA-N
XLogP3.63
TPSA115.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(diethoxyphosphorylmethyl)indole-1,2-dicarboxylic acid?
The IUPAC name of 5-(diethoxyphosphorylmethyl)indole-1,2-dicarboxylic acid (CID 155144978) is 5-(diethoxyphosphorylmethyl)indole-1,2-dicarboxylic acid.
What is the SMILES notation for 5-(diethoxyphosphorylmethyl)indole-1,2-dicarboxylic acid?
The canonical SMILES for 5-(diethoxyphosphorylmethyl)indole-1,2-dicarboxylic acid is CCOP(=O)(Cc1ccc2c(c1)cc(C(=O)O)n2C(=O)O)OCC.
What is the InChIKey of 5-(diethoxyphosphorylmethyl)indole-1,2-dicarboxylic acid?
The InChIKey is OWDNIFZUVFJVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18NO7P/c1-3-22-24(21,23-4-2)9-10-5-6-12-11(7-10)8-13(14(17)18)16(12)15(19)20/h5-8H,3-4,9H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 5-(diethoxyphosphorylmethyl)indole-1,2-dicarboxylic acid?
5-(diethoxyphosphorylmethyl)indole-1,2-dicarboxylic acid has a molecular weight of 355.28 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethoxyphosphorylmethyl)indole-1,2-dicarboxylic acid is sourced from PubChem (CID 155144978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).