1-bromo-2-(2,6-difluorophenyl)-3-methylindole;2-(2,6-difluorophenyl)-5-(2,5-dimethylpyrazol-3-yl)-3-methyl-1H-indole

C35H27BrF4N4 — CID 67042426

IUPAC1-bromo-2-(2,6-difluorophenyl)-3-methylindole;2-(2,6-difluorophenyl)-5-(2,5-dimethylpyrazol-3-yl)-3-methyl-1H-indole
SMILESCc1c(-c2c(F)cccc2F)n(Br)c2ccccc12.Cc1cc(-c2ccc3[nH]c(-c4c(F)cccc4F)c(C)c3c2)n(C)n1
InChIInChI=1S/C20H17F2N3.C15H10BrF2N/c1-11-9-18(25(3)24-11)13-7-8-17-14(10-13)12(2)20(23-17)19-15(21)5-4-6-16(19)22;1-9-10-5-2-3-8-13(10)19(16)15(9)14-11(17)6-4-7-12(14)18/h4-10,23H,1-3H3;2-8H,1H3
InChIKeyFJDMLWAIOQTCDF-UHFFFAOYSA-N
MW659.53 g/mol
LogP10.18
Rot. Bonds3

About 1-bromo-2-(2,6-difluorophenyl)-3-methylindole;2-(2,6-difluorophenyl)-5-(2,5-dimethylpyrazol-3-yl)-3-methyl-1H-indole

1-bromo-2-(2,6-difluorophenyl)-3-methylindole;2-(2,6-difluorophenyl)-5-(2,5-dimethylpyrazol-3-yl)-3-methyl-1H-indole (PubChem CID 67042426) has the molecular formula C35H27BrF4N4 and a molecular weight of 659.53 g/mol. Its IUPAC name is 1-bromo-2-(2,6-difluorophenyl)-3-methylindole;2-(2,6-difluorophenyl)-5-(2,5-dimethylpyrazol-3-yl)-3-methyl-1H-indole.

Molecular Properties

Compound Name1-bromo-2-(2,6-difluorophenyl)-3-methylindole;2-(2,6-difluorophenyl)-5-(2,5-dimethylpyrazol-3-yl)-3-methyl-1H-indole
PubChem CID67042426
Molecular FormulaC35H27BrF4N4
Molecular Weight659.53 g/mol
Exact Mass658.14
IUPAC Name1-bromo-2-(2,6-difluorophenyl)-3-methylindole;2-(2,6-difluorophenyl)-5-(2,5-dimethylpyrazol-3-yl)-3-methyl-1H-indole
SMILESCc1c(-c2c(F)cccc2F)n(Br)c2ccccc12.Cc1cc(-c2ccc3[nH]c(-c4c(F)cccc4F)c(C)c3c2)n(C)n1
InChIInChI=1S/C20H17F2N3.C15H10BrF2N/c1-11-9-18(25(3)24-11)13-7-8-17-14(10-13)12(2)20(23-17)19-15(21)5-4-6-16(19)22;1-9-10-5-2-3-8-13(10)19(16)15(9)14-11(17)6-4-7-12(14)18/h4-10,23H,1-3H3;2-8H,1H3
InChIKeyFJDMLWAIOQTCDF-UHFFFAOYSA-N
XLogP10.18
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.53
LogP ≤ 510.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(2,6-difluorophenyl)-3-methylindole;2-(2,6-difluorophenyl)-5-(2,5-dimethylpyrazol-3-yl)-3-methyl-1H-indole?
The IUPAC name of 1-bromo-2-(2,6-difluorophenyl)-3-methylindole;2-(2,6-difluorophenyl)-5-(2,5-dimethylpyrazol-3-yl)-3-methyl-1H-indole (CID 67042426) is 1-bromo-2-(2,6-difluorophenyl)-3-methylindole;2-(2,6-difluorophenyl)-5-(2,5-dimethylpyrazol-3-yl)-3-methyl-1H-indole.
What is the SMILES notation for 1-bromo-2-(2,6-difluorophenyl)-3-methylindole;2-(2,6-difluorophenyl)-5-(2,5-dimethylpyrazol-3-yl)-3-methyl-1H-indole?
The canonical SMILES for 1-bromo-2-(2,6-difluorophenyl)-3-methylindole;2-(2,6-difluorophenyl)-5-(2,5-dimethylpyrazol-3-yl)-3-methyl-1H-indole is Cc1c(-c2c(F)cccc2F)n(Br)c2ccccc12.Cc1cc(-c2ccc3[nH]c(-c4c(F)cccc4F)c(C)c3c2)n(C)n1.
What is the InChIKey of 1-bromo-2-(2,6-difluorophenyl)-3-methylindole;2-(2,6-difluorophenyl)-5-(2,5-dimethylpyrazol-3-yl)-3-methyl-1H-indole?
The InChIKey is FJDMLWAIOQTCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3.C15H10BrF2N/c1-11-9-18(25(3)24-11)13-7-8-17-14(10-13)12(2)20(23-17)19-15(21)5-4-6-16(19)22;1-9-10-5-2-3-8-13(10)19(16)15(9)14-11(17)6-4-7-12(14)18/h4-10,23H,1-3H3;2-8H,1H3.
What are the key properties of 1-bromo-2-(2,6-difluorophenyl)-3-methylindole;2-(2,6-difluorophenyl)-5-(2,5-dimethylpyrazol-3-yl)-3-methyl-1H-indole?
1-bromo-2-(2,6-difluorophenyl)-3-methylindole;2-(2,6-difluorophenyl)-5-(2,5-dimethylpyrazol-3-yl)-3-methyl-1H-indole has a molecular weight of 659.53 g/mol, XLogP of 10.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(2,6-difluorophenyl)-3-methylindole;2-(2,6-difluorophenyl)-5-(2,5-dimethylpyrazol-3-yl)-3-methyl-1H-indole is sourced from PubChem (CID 67042426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).