[[2-bromo-4-[(7-methoxy-2,3-dimethylindol-1-yl)methyl]phenyl]-difluoromethyl]phosphonic acid

C19H19BrF2NO4P — CID 24861674

IUPAC[[2-bromo-4-[(7-methoxy-2,3-dimethylindol-1-yl)methyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCOc1cccc2c(C)c(C)n(Cc3ccc(C(F)(F)P(=O)(O)O)c(Br)c3)c12
InChIInChI=1S/C19H19BrF2NO4P/c1-11-12(2)23(18-14(11)5-4-6-17(18)27-3)10-13-7-8-15(16(20)9-13)19(21,22)28(24,25)26/h4-9H,10H2,1-3H3,(H2,24,25,26)
InChIKeyGMBFXHRRDYGPBQ-UHFFFAOYSA-N
MW474.24 g/mol
LogP5.30
Rot. Bonds5

About [[2-bromo-4-[(7-methoxy-2,3-dimethylindol-1-yl)methyl]phenyl]-difluoromethyl]phosphonic acid

[[2-bromo-4-[(7-methoxy-2,3-dimethylindol-1-yl)methyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 24861674) 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]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-[(7-methoxy-2,3-dimethylindol-1-yl)methyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID24861674
Molecular FormulaC19H19BrF2NO4P
Molecular Weight474.24 g/mol
Exact Mass473.02
IUPAC Name[[2-bromo-4-[(7-methoxy-2,3-dimethylindol-1-yl)methyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCOc1cccc2c(C)c(C)n(Cc3ccc(C(F)(F)P(=O)(O)O)c(Br)c3)c12
InChIInChI=1S/C19H19BrF2NO4P/c1-11-12(2)23(18-14(11)5-4-6-17(18)27-3)10-13-7-8-15(16(20)9-13)19(21,22)28(24,25)26/h4-9H,10H2,1-3H3,(H2,24,25,26)
InChIKeyGMBFXHRRDYGPBQ-UHFFFAOYSA-N
XLogP5.30
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.24
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[2-bromo-4-[(7-methoxy-2,3-dimethylindol-1-yl)methyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-[(7-methoxy-2,3-dimethylindol-1-yl)methyl]phenyl]-difluoromethyl]phosphonic acid (CID 24861674) is [[2-bromo-4-[(7-methoxy-2,3-dimethylindol-1-yl)methyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-[(7-methoxy-2,3-dimethylindol-1-yl)methyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-[(7-methoxy-2,3-dimethylindol-1-yl)methyl]phenyl]-difluoromethyl]phosphonic acid is COc1cccc2c(C)c(C)n(Cc3ccc(C(F)(F)P(=O)(O)O)c(Br)c3)c12.
What is the InChIKey of [[2-bromo-4-[(7-methoxy-2,3-dimethylindol-1-yl)methyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is GMBFXHRRDYGPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrF2NO4P/c1-11-12(2)23(18-14(11)5-4-6-17(18)27-3)10-13-7-8-15(16(20)9-13)19(21,22)28(24,25)26/h4-9H,10H2,1-3H3,(H2,24,25,26).
What are the key properties of [[2-bromo-4-[(7-methoxy-2,3-dimethylindol-1-yl)methyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-[(7-methoxy-2,3-dimethylindol-1-yl)methyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 474.24 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-[(7-methoxy-2,3-dimethylindol-1-yl)methyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 24861674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).