5-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl-difluoromethyl]-1H-indole-2-carboxylic acid

C20H24F2NO11P — CID 58572882

IUPAC5-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl-difluoromethyl]-1H-indole-2-carboxylic acid
SMILESCC(C)OC(=O)OCOP(=O)(OCOC(=O)OC(C)C)C(F)(F)c1ccc2[nH]c(C(=O)O)cc2c1
InChIInChI=1S/C20H24F2NO11P/c1-11(2)33-18(26)29-9-31-35(28,32-10-30-19(27)34-12(3)4)20(21,22)14-5-6-15-13(7-14)8-16(23-15)17(24)25/h5-8,11-12,23H,9-10H2,1-4H3,(H,24,25)
InChIKeyGFFDOWARWIALMU-UHFFFAOYSA-N
MW523.38 g/mol
LogP5.18
Rot. Bonds11

About 5-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl-difluoromethyl]-1H-indole-2-carboxylic acid

5-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl-difluoromethyl]-1H-indole-2-carboxylic acid (PubChem CID 58572882) has the molecular formula C20H24F2NO11P and a molecular weight of 523.38 g/mol. Its IUPAC name is 5-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl-difluoromethyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl-difluoromethyl]-1H-indole-2-carboxylic acid
PubChem CID58572882
Molecular FormulaC20H24F2NO11P
Molecular Weight523.38 g/mol
Exact Mass523.11
IUPAC Name5-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl-difluoromethyl]-1H-indole-2-carboxylic acid
SMILESCC(C)OC(=O)OCOP(=O)(OCOC(=O)OC(C)C)C(F)(F)c1ccc2[nH]c(C(=O)O)cc2c1
InChIInChI=1S/C20H24F2NO11P/c1-11(2)33-18(26)29-9-31-35(28,32-10-30-19(27)34-12(3)4)20(21,22)14-5-6-15-13(7-14)8-16(23-15)17(24)25/h5-8,11-12,23H,9-10H2,1-4H3,(H,24,25)
InChIKeyGFFDOWARWIALMU-UHFFFAOYSA-N
XLogP5.18
TPSA159.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.38
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl-difluoromethyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl-difluoromethyl]-1H-indole-2-carboxylic acid (CID 58572882) is 5-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl-difluoromethyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl-difluoromethyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl-difluoromethyl]-1H-indole-2-carboxylic acid is CC(C)OC(=O)OCOP(=O)(OCOC(=O)OC(C)C)C(F)(F)c1ccc2[nH]c(C(=O)O)cc2c1.
What is the InChIKey of 5-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl-difluoromethyl]-1H-indole-2-carboxylic acid?
The InChIKey is GFFDOWARWIALMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2NO11P/c1-11(2)33-18(26)29-9-31-35(28,32-10-30-19(27)34-12(3)4)20(21,22)14-5-6-15-13(7-14)8-16(23-15)17(24)25/h5-8,11-12,23H,9-10H2,1-4H3,(H,24,25).
What are the key properties of 5-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl-difluoromethyl]-1H-indole-2-carboxylic acid?
5-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl-difluoromethyl]-1H-indole-2-carboxylic acid has a molecular weight of 523.38 g/mol, XLogP of 5.18, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl-difluoromethyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 58572882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).