2-(2,3-dimethylindol-3-yl)ethylphosphonic acid

C12H16NO3P — CID 58084036

IUPAC2-(2,3-dimethylindol-3-yl)ethylphosphonic acid
SMILESCC1=Nc2ccccc2C1(C)CCP(=O)(O)O
InChIInChI=1S/C12H16NO3P/c1-9-12(2,7-8-17(14,15)16)10-5-3-4-6-11(10)13-9/h3-6H,7-8H2,1-2H3,(H2,14,15,16)
InChIKeyVLVXDYXJOYGUOD-UHFFFAOYSA-N
MW253.24 g/mol
LogP2.62
Rot. Bonds3

About 2-(2,3-dimethylindol-3-yl)ethylphosphonic acid

2-(2,3-dimethylindol-3-yl)ethylphosphonic acid (PubChem CID 58084036) has the molecular formula C12H16NO3P and a molecular weight of 253.24 g/mol. Its IUPAC name is 2-(2,3-dimethylindol-3-yl)ethylphosphonic acid.

Molecular Properties

Compound Name2-(2,3-dimethylindol-3-yl)ethylphosphonic acid
PubChem CID58084036
Molecular FormulaC12H16NO3P
Molecular Weight253.24 g/mol
Exact Mass253.09
IUPAC Name2-(2,3-dimethylindol-3-yl)ethylphosphonic acid
SMILESCC1=Nc2ccccc2C1(C)CCP(=O)(O)O
InChIInChI=1S/C12H16NO3P/c1-9-12(2,7-8-17(14,15)16)10-5-3-4-6-11(10)13-9/h3-6H,7-8H2,1-2H3,(H2,14,15,16)
InChIKeyVLVXDYXJOYGUOD-UHFFFAOYSA-N
XLogP2.62
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylindol-3-yl)ethylphosphonic acid?
The IUPAC name of 2-(2,3-dimethylindol-3-yl)ethylphosphonic acid (CID 58084036) is 2-(2,3-dimethylindol-3-yl)ethylphosphonic acid.
What is the SMILES notation for 2-(2,3-dimethylindol-3-yl)ethylphosphonic acid?
The canonical SMILES for 2-(2,3-dimethylindol-3-yl)ethylphosphonic acid is CC1=Nc2ccccc2C1(C)CCP(=O)(O)O.
What is the InChIKey of 2-(2,3-dimethylindol-3-yl)ethylphosphonic acid?
The InChIKey is VLVXDYXJOYGUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16NO3P/c1-9-12(2,7-8-17(14,15)16)10-5-3-4-6-11(10)13-9/h3-6H,7-8H2,1-2H3,(H2,14,15,16).
What are the key properties of 2-(2,3-dimethylindol-3-yl)ethylphosphonic acid?
2-(2,3-dimethylindol-3-yl)ethylphosphonic acid has a molecular weight of 253.24 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylindol-3-yl)ethylphosphonic acid is sourced from PubChem (CID 58084036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).