6-bromo-2-[2-(3,5-dichlorophenyl)ethyl]-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1H-indole

C20H14BrCl2F6N — CID 129127315

IUPAC6-bromo-2-[2-(3,5-dichlorophenyl)ethyl]-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1H-indole
SMILESCC(c1c(CCc2cc(Cl)cc(Cl)c2)[nH]c2cc(Br)ccc12)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H14BrCl2F6N/c1-18(19(24,25)26,20(27,28)29)17-14-4-3-11(21)8-16(14)30-15(17)5-2-10-6-12(22)9-13(23)7-10/h3-4,6-9,30H,2,5H2,1H3
InChIKeyVGVAWQLSSJUDKV-UHFFFAOYSA-N
MW533.14 g/mol
LogP8.40
Rot. Bonds4

About 6-bromo-2-[2-(3,5-dichlorophenyl)ethyl]-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1H-indole

6-bromo-2-[2-(3,5-dichlorophenyl)ethyl]-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1H-indole (PubChem CID 129127315) has the molecular formula C20H14BrCl2F6N and a molecular weight of 533.14 g/mol. Its IUPAC name is 6-bromo-2-[2-(3,5-dichlorophenyl)ethyl]-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1H-indole.

Molecular Properties

Compound Name6-bromo-2-[2-(3,5-dichlorophenyl)ethyl]-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1H-indole
PubChem CID129127315
Molecular FormulaC20H14BrCl2F6N
Molecular Weight533.14 g/mol
Exact Mass530.96
IUPAC Name6-bromo-2-[2-(3,5-dichlorophenyl)ethyl]-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1H-indole
SMILESCC(c1c(CCc2cc(Cl)cc(Cl)c2)[nH]c2cc(Br)ccc12)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H14BrCl2F6N/c1-18(19(24,25)26,20(27,28)29)17-14-4-3-11(21)8-16(14)30-15(17)5-2-10-6-12(22)9-13(23)7-10/h3-4,6-9,30H,2,5H2,1H3
InChIKeyVGVAWQLSSJUDKV-UHFFFAOYSA-N
XLogP8.40
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.14
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[2-(3,5-dichlorophenyl)ethyl]-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1H-indole?
The IUPAC name of 6-bromo-2-[2-(3,5-dichlorophenyl)ethyl]-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1H-indole (CID 129127315) is 6-bromo-2-[2-(3,5-dichlorophenyl)ethyl]-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1H-indole.
What is the SMILES notation for 6-bromo-2-[2-(3,5-dichlorophenyl)ethyl]-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1H-indole?
The canonical SMILES for 6-bromo-2-[2-(3,5-dichlorophenyl)ethyl]-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1H-indole is CC(c1c(CCc2cc(Cl)cc(Cl)c2)[nH]c2cc(Br)ccc12)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 6-bromo-2-[2-(3,5-dichlorophenyl)ethyl]-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1H-indole?
The InChIKey is VGVAWQLSSJUDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrCl2F6N/c1-18(19(24,25)26,20(27,28)29)17-14-4-3-11(21)8-16(14)30-15(17)5-2-10-6-12(22)9-13(23)7-10/h3-4,6-9,30H,2,5H2,1H3.
What are the key properties of 6-bromo-2-[2-(3,5-dichlorophenyl)ethyl]-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1H-indole?
6-bromo-2-[2-(3,5-dichlorophenyl)ethyl]-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1H-indole has a molecular weight of 533.14 g/mol, XLogP of 8.40, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[2-(3,5-dichlorophenyl)ethyl]-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1H-indole is sourced from PubChem (CID 129127315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).