2-[6-bromo-2-[2-(3,5-dimethylphenyl)ethyl]-1H-indol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C21H18BrF6NO — CID 145305150

IUPAC2-[6-bromo-2-[2-(3,5-dimethylphenyl)ethyl]-1H-indol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCc1cc(C)cc(CCc2[nH]c3cc(Br)ccc3c2C(O)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C21H18BrF6NO/c1-11-7-12(2)9-13(8-11)3-6-16-18(15-5-4-14(22)10-17(15)29-16)19(30,20(23,24)25)21(26,27)28/h4-5,7-10,29-30H,3,6H2,1-2H3
InChIKeyJFESCXDNMIGZBZ-UHFFFAOYSA-N
MW494.27 g/mol
LogP6.64
Rot. Bonds4

About 2-[6-bromo-2-[2-(3,5-dimethylphenyl)ethyl]-1H-indol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[6-bromo-2-[2-(3,5-dimethylphenyl)ethyl]-1H-indol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 145305150) has the molecular formula C21H18BrF6NO and a molecular weight of 494.27 g/mol. Its IUPAC name is 2-[6-bromo-2-[2-(3,5-dimethylphenyl)ethyl]-1H-indol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[6-bromo-2-[2-(3,5-dimethylphenyl)ethyl]-1H-indol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID145305150
Molecular FormulaC21H18BrF6NO
Molecular Weight494.27 g/mol
Exact Mass493.05
IUPAC Name2-[6-bromo-2-[2-(3,5-dimethylphenyl)ethyl]-1H-indol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCc1cc(C)cc(CCc2[nH]c3cc(Br)ccc3c2C(O)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C21H18BrF6NO/c1-11-7-12(2)9-13(8-11)3-6-16-18(15-5-4-14(22)10-17(15)29-16)19(30,20(23,24)25)21(26,27)28/h4-5,7-10,29-30H,3,6H2,1-2H3
InChIKeyJFESCXDNMIGZBZ-UHFFFAOYSA-N
XLogP6.64
TPSA36.02 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.27
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 2-[6-bromo-2-[2-(3,5-dimethylphenyl)ethyl]-1H-indol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol with MolForge

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Related Compounds

1-[6-bromo-2-[2-(3,5-dichlorophenyl)ethyl]-1H-indol-3-yl]-2,2,2-trifluoroethanone
CID 118648678
1-(6-bromo-2-methyl-1H-indol-3-yl)-2,2,2-trifluoroethanone;ethane
CID 144993430
2-[6-bromo-2-[2-(4-chlorophenyl)ethyl]-1H-indol-3-yl]-N-methyl-2-oxoacetamide
CID 129103872
2-[6-bromo-2-(trifluoromethyl)-1H-indol-3-yl]-N-methylethanamine
CID 84645826
N-[(6-bromo-3-methyl-1H-indol-2-yl)methyl]propan-2-amine
CID 84642876
1-(6-bromo-1H-indol-3-yl)-2-methylpropan-2-ol
CID 84712066
3-(6-bromo-2-methyl-1H-indol-3-yl)propanoic acid
CID 28806785
2-[5-bromo-2-(hydroxymethyl)-1H-indol-3-yl]-2-methylpropan-1-ol
CID 167477291
1-(6-bromo-2-methyl-1H-indol-3-yl)-N,N-dimethylmethanamine
CID 13384095
1-[5-(3,5-dimethylphenyl)pentyl]-3,5-dimethylbenzene
CID 22920116
2-[6-bromo-2-(trifluoromethyl)-1H-indol-3-yl]acetonitrile
CID 84644730
6-bromo-2-[2-(4-methylphenyl)ethyl]-1H-benzimidazole
CID 64723336

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-2-[2-(3,5-dimethylphenyl)ethyl]-1H-indol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[6-bromo-2-[2-(3,5-dimethylphenyl)ethyl]-1H-indol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 145305150) is 2-[6-bromo-2-[2-(3,5-dimethylphenyl)ethyl]-1H-indol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[6-bromo-2-[2-(3,5-dimethylphenyl)ethyl]-1H-indol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[6-bromo-2-[2-(3,5-dimethylphenyl)ethyl]-1H-indol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is Cc1cc(C)cc(CCc2[nH]c3cc(Br)ccc3c2C(O)(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of 2-[6-bromo-2-[2-(3,5-dimethylphenyl)ethyl]-1H-indol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is JFESCXDNMIGZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrF6NO/c1-11-7-12(2)9-13(8-11)3-6-16-18(15-5-4-14(22)10-17(15)29-16)19(30,20(23,24)25)21(26,27)28/h4-5,7-10,29-30H,3,6H2,1-2H3.
What are the key properties of 2-[6-bromo-2-[2-(3,5-dimethylphenyl)ethyl]-1H-indol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[6-bromo-2-[2-(3,5-dimethylphenyl)ethyl]-1H-indol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 494.27 g/mol, XLogP of 6.64, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-2-[2-(3,5-dimethylphenyl)ethyl]-1H-indol-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 145305150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).