[[2-bromo-4-[(7-methoxy-2,3-dimethylindol-1-yl)methyl]phenyl]methyl-fluorooxyphosphoryl] hypofluorite

C19H19BrF2NO4P — CID 69413908

IUPAC[[2-bromo-4-[(7-methoxy-2,3-dimethylindol-1-yl)methyl]phenyl]methyl-fluorooxyphosphoryl] hypofluorite
SMILESCOc1cccc2c(C)c(C)n(Cc3ccc(CP(=O)(OF)OF)c(Br)c3)c12
InChIInChI=1S/C19H19BrF2NO4P/c1-12-13(2)23(19-16(12)5-4-6-18(19)25-3)10-14-7-8-15(17(20)9-14)11-28(24,26-21)27-22/h4-9H,10-11H2,1-3H3
InChIKeyOPHFHAUUQGDEON-UHFFFAOYSA-N
MW474.24 g/mol
LogP6.57
Rot. Bonds7

About [[2-bromo-4-[(7-methoxy-2,3-dimethylindol-1-yl)methyl]phenyl]methyl-fluorooxyphosphoryl] hypofluorite

[[2-bromo-4-[(7-methoxy-2,3-dimethylindol-1-yl)methyl]phenyl]methyl-fluorooxyphosphoryl] hypofluorite (PubChem CID 69413908) has the molecular formula C19H19BrF2NO4P and a molecular weight of 474.24 g/mol. Its IUPAC name is [[2-bromo-4-[(7-methoxy-2,3-dimethylindol-1-yl)methyl]phenyl]methyl-fluorooxyphosphoryl] hypofluorite.

Molecular Properties

Compound Name[[2-bromo-4-[(7-methoxy-2,3-dimethylindol-1-yl)methyl]phenyl]methyl-fluorooxyphosphoryl] hypofluorite
PubChem CID69413908
Molecular FormulaC19H19BrF2NO4P
Molecular Weight474.24 g/mol
Exact Mass473.02
IUPAC Name[[2-bromo-4-[(7-methoxy-2,3-dimethylindol-1-yl)methyl]phenyl]methyl-fluorooxyphosphoryl] hypofluorite
SMILESCOc1cccc2c(C)c(C)n(Cc3ccc(CP(=O)(OF)OF)c(Br)c3)c12
InChIInChI=1S/C19H19BrF2NO4P/c1-12-13(2)23(19-16(12)5-4-6-18(19)25-3)10-14-7-8-15(17(20)9-14)11-28(24,26-21)27-22/h4-9H,10-11H2,1-3H3
InChIKeyOPHFHAUUQGDEON-UHFFFAOYSA-N
XLogP6.57
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.24
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[[2-bromo-4-[(7-methoxy-2,3-dimethylindol-1-yl)methyl]phenyl]-difluoromethyl]phosphonic acid
CID 24861674
1-[(3-bromo-4-methoxyphenyl)methyl]-6-methylpyridin-2-one
CID 54970751
7-[(4-fluorophenyl)methoxy]-1-[(3-methoxyphenyl)methyl]-2,3-dimethylpyrrolo[3,2-c]pyridine;hydrochloride
CID 11647587
3-(7-methoxy-2,3-dimethylindol-1-yl)propanoic acid
CID 82498482
methyl 3-[4-[3-[[3-bromo-4-(difluorooxyphosphorylmethyl)phenyl]methyl]-1-cyclopropyl-2-oxoimidazol-4-yl]phenyl]prop-2-enoate
CID 69234313
7-(4-fluorophenyl)-1-[(3-methoxyphenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridine
CID 67141832
[[2-bromo-4-[[3-(diethoxymethyl)-7-methoxyindol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 24861696
5-chloro-7-[(4-fluorophenyl)methoxy]-1-[(3-methoxyphenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridine
CID 11640443
1-[(3-bromo-4-methoxyphenyl)methyl]-4-methoxyindole
CID 83165932
2-(2-bromo-4,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]acetamide
CID 9192585
8-methoxy-4-methyl-1-(naphthalen-1-ylmethyl)quinolin-2-one
CID 39768466
1-benzyl-4-methoxy-2,3-dimethylindole
CID 102087023

Frequently Asked Questions

What is the IUPAC name of [[2-bromo-4-[(7-methoxy-2,3-dimethylindol-1-yl)methyl]phenyl]methyl-fluorooxyphosphoryl] hypofluorite?
The IUPAC name of [[2-bromo-4-[(7-methoxy-2,3-dimethylindol-1-yl)methyl]phenyl]methyl-fluorooxyphosphoryl] hypofluorite (CID 69413908) is [[2-bromo-4-[(7-methoxy-2,3-dimethylindol-1-yl)methyl]phenyl]methyl-fluorooxyphosphoryl] hypofluorite.
What is the SMILES notation for [[2-bromo-4-[(7-methoxy-2,3-dimethylindol-1-yl)methyl]phenyl]methyl-fluorooxyphosphoryl] hypofluorite?
The canonical SMILES for [[2-bromo-4-[(7-methoxy-2,3-dimethylindol-1-yl)methyl]phenyl]methyl-fluorooxyphosphoryl] hypofluorite is COc1cccc2c(C)c(C)n(Cc3ccc(CP(=O)(OF)OF)c(Br)c3)c12.
What is the InChIKey of [[2-bromo-4-[(7-methoxy-2,3-dimethylindol-1-yl)methyl]phenyl]methyl-fluorooxyphosphoryl] hypofluorite?
The InChIKey is OPHFHAUUQGDEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrF2NO4P/c1-12-13(2)23(19-16(12)5-4-6-18(19)25-3)10-14-7-8-15(17(20)9-14)11-28(24,26-21)27-22/h4-9H,10-11H2,1-3H3.
What are the key properties of [[2-bromo-4-[(7-methoxy-2,3-dimethylindol-1-yl)methyl]phenyl]methyl-fluorooxyphosphoryl] hypofluorite?
[[2-bromo-4-[(7-methoxy-2,3-dimethylindol-1-yl)methyl]phenyl]methyl-fluorooxyphosphoryl] hypofluorite has a molecular weight of 474.24 g/mol, XLogP of 6.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-[(7-methoxy-2,3-dimethylindol-1-yl)methyl]phenyl]methyl-fluorooxyphosphoryl] hypofluorite is sourced from PubChem (CID 69413908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).