[[2-bromo-4-[(6,7-dichloro-2,3-dimethylindol-1-yl)methyl]phenyl]-difluoromethyl]phosphonic acid

C18H15BrCl2F2NO3P — CID 24861653

IUPAC[[2-bromo-4-[(6,7-dichloro-2,3-dimethylindol-1-yl)methyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCc1c(C)n(Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)c2c(Cl)c(Cl)ccc12
InChIInChI=1S/C18H15BrCl2F2NO3P/c1-9-10(2)24(17-12(9)4-6-15(20)16(17)21)8-11-3-5-13(14(19)7-11)18(22,23)28(25,26)27/h3-7H,8H2,1-2H3,(H2,25,26,27)
InChIKeyANDBSEYFRCLSAB-UHFFFAOYSA-N
MW513.10 g/mol
LogP6.60
Rot. Bonds4

About [[2-bromo-4-[(6,7-dichloro-2,3-dimethylindol-1-yl)methyl]phenyl]-difluoromethyl]phosphonic acid

[[2-bromo-4-[(6,7-dichloro-2,3-dimethylindol-1-yl)methyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 24861653) has the molecular formula C18H15BrCl2F2NO3P and a molecular weight of 513.10 g/mol. Its IUPAC name is [[2-bromo-4-[(6,7-dichloro-2,3-dimethylindol-1-yl)methyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-[(6,7-dichloro-2,3-dimethylindol-1-yl)methyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID24861653
Molecular FormulaC18H15BrCl2F2NO3P
Molecular Weight513.10 g/mol
Exact Mass510.93
IUPAC Name[[2-bromo-4-[(6,7-dichloro-2,3-dimethylindol-1-yl)methyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCc1c(C)n(Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)c2c(Cl)c(Cl)ccc12
InChIInChI=1S/C18H15BrCl2F2NO3P/c1-9-10(2)24(17-12(9)4-6-15(20)16(17)21)8-11-3-5-13(14(19)7-11)18(22,23)28(25,26)27/h3-7H,8H2,1-2H3,(H2,25,26,27)
InChIKeyANDBSEYFRCLSAB-UHFFFAOYSA-N
XLogP6.60
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.10
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(6,7-dichloro-2,3-dimethylindol-1-yl)methyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-[(6,7-dichloro-2,3-dimethylindol-1-yl)methyl]phenyl]-difluoromethyl]phosphonic acid (CID 24861653) is [[2-bromo-4-[(6,7-dichloro-2,3-dimethylindol-1-yl)methyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-[(6,7-dichloro-2,3-dimethylindol-1-yl)methyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-[(6,7-dichloro-2,3-dimethylindol-1-yl)methyl]phenyl]-difluoromethyl]phosphonic acid is Cc1c(C)n(Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)c2c(Cl)c(Cl)ccc12.
What is the InChIKey of [[2-bromo-4-[(6,7-dichloro-2,3-dimethylindol-1-yl)methyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is ANDBSEYFRCLSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrCl2F2NO3P/c1-9-10(2)24(17-12(9)4-6-15(20)16(17)21)8-11-3-5-13(14(19)7-11)18(22,23)28(25,26)27/h3-7H,8H2,1-2H3,(H2,25,26,27).
What are the key properties of [[2-bromo-4-[(6,7-dichloro-2,3-dimethylindol-1-yl)methyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-[(6,7-dichloro-2,3-dimethylindol-1-yl)methyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 513.10 g/mol, XLogP of 6.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-[(6,7-dichloro-2,3-dimethylindol-1-yl)methyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 24861653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).