[hydroxy-[2-(2,3,4,5,6-pentafluorophenoxy)carbonyl-1H-indol-5-yl]methyl]phosphonic acid

C16H9F5NO6P — CID 155190106

IUPAC[hydroxy-[2-(2,3,4,5,6-pentafluorophenoxy)carbonyl-1H-indol-5-yl]methyl]phosphonic acid
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)c1cc2cc(C(O)P(=O)(O)O)ccc2[nH]1
InChIInChI=1S/C16H9F5NO6P/c17-9-10(18)12(20)14(13(21)11(9)19)28-15(23)8-4-6-3-5(1-2-7(6)22-8)16(24)29(25,26)27/h1-4,16,22,24H,(H2,25,26,27)
InChIKeyNAZTUIMTJCVGOQ-UHFFFAOYSA-N
MW437.21 g/mol
LogP3.25
Rot. Bonds4

About [hydroxy-[2-(2,3,4,5,6-pentafluorophenoxy)carbonyl-1H-indol-5-yl]methyl]phosphonic acid

[hydroxy-[2-(2,3,4,5,6-pentafluorophenoxy)carbonyl-1H-indol-5-yl]methyl]phosphonic acid (PubChem CID 155190106) has the molecular formula C16H9F5NO6P and a molecular weight of 437.21 g/mol. Its IUPAC name is [hydroxy-[2-(2,3,4,5,6-pentafluorophenoxy)carbonyl-1H-indol-5-yl]methyl]phosphonic acid.

Molecular Properties

Compound Name[hydroxy-[2-(2,3,4,5,6-pentafluorophenoxy)carbonyl-1H-indol-5-yl]methyl]phosphonic acid
PubChem CID155190106
Molecular FormulaC16H9F5NO6P
Molecular Weight437.21 g/mol
Exact Mass437.01
IUPAC Name[hydroxy-[2-(2,3,4,5,6-pentafluorophenoxy)carbonyl-1H-indol-5-yl]methyl]phosphonic acid
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)c1cc2cc(C(O)P(=O)(O)O)ccc2[nH]1
InChIInChI=1S/C16H9F5NO6P/c17-9-10(18)12(20)14(13(21)11(9)19)28-15(23)8-4-6-3-5(1-2-7(6)22-8)16(24)29(25,26)27/h1-4,16,22,24H,(H2,25,26,27)
InChIKeyNAZTUIMTJCVGOQ-UHFFFAOYSA-N
XLogP3.25
TPSA119.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.21
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [hydroxy-[2-(2,3,4,5,6-pentafluorophenoxy)carbonyl-1H-indol-5-yl]methyl]phosphonic acid?
The IUPAC name of [hydroxy-[2-(2,3,4,5,6-pentafluorophenoxy)carbonyl-1H-indol-5-yl]methyl]phosphonic acid (CID 155190106) is [hydroxy-[2-(2,3,4,5,6-pentafluorophenoxy)carbonyl-1H-indol-5-yl]methyl]phosphonic acid.
What is the SMILES notation for [hydroxy-[2-(2,3,4,5,6-pentafluorophenoxy)carbonyl-1H-indol-5-yl]methyl]phosphonic acid?
The canonical SMILES for [hydroxy-[2-(2,3,4,5,6-pentafluorophenoxy)carbonyl-1H-indol-5-yl]methyl]phosphonic acid is O=C(Oc1c(F)c(F)c(F)c(F)c1F)c1cc2cc(C(O)P(=O)(O)O)ccc2[nH]1.
What is the InChIKey of [hydroxy-[2-(2,3,4,5,6-pentafluorophenoxy)carbonyl-1H-indol-5-yl]methyl]phosphonic acid?
The InChIKey is NAZTUIMTJCVGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F5NO6P/c17-9-10(18)12(20)14(13(21)11(9)19)28-15(23)8-4-6-3-5(1-2-7(6)22-8)16(24)29(25,26)27/h1-4,16,22,24H,(H2,25,26,27).
What are the key properties of [hydroxy-[2-(2,3,4,5,6-pentafluorophenoxy)carbonyl-1H-indol-5-yl]methyl]phosphonic acid?
[hydroxy-[2-(2,3,4,5,6-pentafluorophenoxy)carbonyl-1H-indol-5-yl]methyl]phosphonic acid has a molecular weight of 437.21 g/mol, XLogP of 3.25, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[2-(2,3,4,5,6-pentafluorophenoxy)carbonyl-1H-indol-5-yl]methyl]phosphonic acid is sourced from PubChem (CID 155190106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).