[[2-bromo-4-[[3-(diethoxymethyl)-7-methoxyindol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid

C22H25BrF2NO6P — CID 24861696

IUPAC[[2-bromo-4-[[3-(diethoxymethyl)-7-methoxyindol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCCOC(OCC)c1cn(Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)c2c(OC)cccc12
InChIInChI=1S/C22H25BrF2NO6P/c1-4-31-21(32-5-2)16-13-26(20-15(16)7-6-8-19(20)30-3)12-14-9-10-17(18(23)11-14)22(24,25)33(27,28)29/h6-11,13,21H,4-5,12H2,1-3H3,(H2,27,28,29)
InChIKeyJGMKLKGBKOSIQJ-UHFFFAOYSA-N
MW548.32 g/mol
LogP5.76
Rot. Bonds10

About [[2-bromo-4-[[3-(diethoxymethyl)-7-methoxyindol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid

[[2-bromo-4-[[3-(diethoxymethyl)-7-methoxyindol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 24861696) has the molecular formula C22H25BrF2NO6P and a molecular weight of 548.32 g/mol. Its IUPAC name is [[2-bromo-4-[[3-(diethoxymethyl)-7-methoxyindol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-[[3-(diethoxymethyl)-7-methoxyindol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID24861696
Molecular FormulaC22H25BrF2NO6P
Molecular Weight548.32 g/mol
Exact Mass547.06
IUPAC Name[[2-bromo-4-[[3-(diethoxymethyl)-7-methoxyindol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCCOC(OCC)c1cn(Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)c2c(OC)cccc12
InChIInChI=1S/C22H25BrF2NO6P/c1-4-31-21(32-5-2)16-13-26(20-15(16)7-6-8-19(20)30-3)12-14-9-10-17(18(23)11-14)22(24,25)33(27,28)29/h6-11,13,21H,4-5,12H2,1-3H3,(H2,27,28,29)
InChIKeyJGMKLKGBKOSIQJ-UHFFFAOYSA-N
XLogP5.76
TPSA90.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.32
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[2-bromo-4-[[3-(diethoxymethyl)-7-methoxyindol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[2-bromo-4-[[3-(diethoxymethyl)-7-methoxyindol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-[[3-(diethoxymethyl)-7-methoxyindol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid (CID 24861696) is [[2-bromo-4-[[3-(diethoxymethyl)-7-methoxyindol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-[[3-(diethoxymethyl)-7-methoxyindol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-[[3-(diethoxymethyl)-7-methoxyindol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid is CCOC(OCC)c1cn(Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)c2c(OC)cccc12.
What is the InChIKey of [[2-bromo-4-[[3-(diethoxymethyl)-7-methoxyindol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is JGMKLKGBKOSIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrF2NO6P/c1-4-31-21(32-5-2)16-13-26(20-15(16)7-6-8-19(20)30-3)12-14-9-10-17(18(23)11-14)22(24,25)33(27,28)29/h6-11,13,21H,4-5,12H2,1-3H3,(H2,27,28,29).
What are the key properties of [[2-bromo-4-[[3-(diethoxymethyl)-7-methoxyindol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-[[3-(diethoxymethyl)-7-methoxyindol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 548.32 g/mol, XLogP of 5.76, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-[[3-(diethoxymethyl)-7-methoxyindol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 24861696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).