5-bromo-3-[1,1,1-trifluoro-2-(1H-indol-3-yl)hexan-2-yl]-1H-indole

C22H20BrF3N2 — CID 176897891

IUPAC5-bromo-3-[1,1,1-trifluoro-2-(1H-indol-3-yl)hexan-2-yl]-1H-indole
SMILESCCCCC(c1c[nH]c2ccccc12)(c1c[nH]c2ccc(Br)cc12)C(F)(F)F
InChIInChI=1S/C22H20BrF3N2/c1-2-3-10-21(22(24,25)26,17-12-27-19-7-5-4-6-15(17)19)18-13-28-20-9-8-14(23)11-16(18)20/h4-9,11-13,27-28H,2-3,10H2,1H3
InChIKeyCVAITVWSWAXDKX-UHFFFAOYSA-N
MW449.31 g/mol
LogP7.45
Rot. Bonds5

About 5-bromo-3-[1,1,1-trifluoro-2-(1H-indol-3-yl)hexan-2-yl]-1H-indole

5-bromo-3-[1,1,1-trifluoro-2-(1H-indol-3-yl)hexan-2-yl]-1H-indole (PubChem CID 176897891) has the molecular formula C22H20BrF3N2 and a molecular weight of 449.31 g/mol. Its IUPAC name is 5-bromo-3-[1,1,1-trifluoro-2-(1H-indol-3-yl)hexan-2-yl]-1H-indole.

Molecular Properties

Compound Name5-bromo-3-[1,1,1-trifluoro-2-(1H-indol-3-yl)hexan-2-yl]-1H-indole
PubChem CID176897891
Molecular FormulaC22H20BrF3N2
Molecular Weight449.31 g/mol
Exact Mass448.08
IUPAC Name5-bromo-3-[1,1,1-trifluoro-2-(1H-indol-3-yl)hexan-2-yl]-1H-indole
SMILESCCCCC(c1c[nH]c2ccccc12)(c1c[nH]c2ccc(Br)cc12)C(F)(F)F
InChIInChI=1S/C22H20BrF3N2/c1-2-3-10-21(22(24,25)26,17-12-27-19-7-5-4-6-15(17)19)18-13-28-20-9-8-14(23)11-16(18)20/h4-9,11-13,27-28H,2-3,10H2,1H3
InChIKeyCVAITVWSWAXDKX-UHFFFAOYSA-N
XLogP7.45
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.31
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Analyze 5-bromo-3-[1,1,1-trifluoro-2-(1H-indol-3-yl)hexan-2-yl]-1H-indole with MolForge

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Related Compounds

5-methyl-3-[1,1,1-trifluoro-2-(1H-indol-3-yl)hexan-2-yl]-1H-indole
CID 176897889
6-chloro-3-[1,1,1-trifluoro-2-(1H-indol-3-yl)hexan-2-yl]-1H-indole
CID 176897884
3-[1,1-bis(1H-indol-3-yl)butyl]-1H-indole
CID 20847832
3-(1,1-difluoropropyl)-1H-indole
CID 116841267
5-bromo-3-[2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]-1H-indole
CID 78321201
2-(5-bromo-1H-indol-3-yl)-2-methylpropanenitrile
CID 86668667
3-(2,2-dimethylhexyl)-1H-indole
CID 70819800
(1R)-1-(5-bromo-1H-indol-3-yl)pentan-1-amine
CID 171206282
2-fluoro-2-(1H-indol-3-yl)propan-1-amine
CID 83853895
2-(1H-indol-3-yl)-2-(5-methyl-1H-indol-3-yl)undecan-4-one
CID 101372934
2,2-difluoro-2-(1H-indol-3-yl)ethanol
CID 116841147
9H-carbazole;3,6-dibromo-9H-carbazole
CID 159453130

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[1,1,1-trifluoro-2-(1H-indol-3-yl)hexan-2-yl]-1H-indole?
The IUPAC name of 5-bromo-3-[1,1,1-trifluoro-2-(1H-indol-3-yl)hexan-2-yl]-1H-indole (CID 176897891) is 5-bromo-3-[1,1,1-trifluoro-2-(1H-indol-3-yl)hexan-2-yl]-1H-indole.
What is the SMILES notation for 5-bromo-3-[1,1,1-trifluoro-2-(1H-indol-3-yl)hexan-2-yl]-1H-indole?
The canonical SMILES for 5-bromo-3-[1,1,1-trifluoro-2-(1H-indol-3-yl)hexan-2-yl]-1H-indole is CCCCC(c1c[nH]c2ccccc12)(c1c[nH]c2ccc(Br)cc12)C(F)(F)F.
What is the InChIKey of 5-bromo-3-[1,1,1-trifluoro-2-(1H-indol-3-yl)hexan-2-yl]-1H-indole?
The InChIKey is CVAITVWSWAXDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrF3N2/c1-2-3-10-21(22(24,25)26,17-12-27-19-7-5-4-6-15(17)19)18-13-28-20-9-8-14(23)11-16(18)20/h4-9,11-13,27-28H,2-3,10H2,1H3.
What are the key properties of 5-bromo-3-[1,1,1-trifluoro-2-(1H-indol-3-yl)hexan-2-yl]-1H-indole?
5-bromo-3-[1,1,1-trifluoro-2-(1H-indol-3-yl)hexan-2-yl]-1H-indole has a molecular weight of 449.31 g/mol, XLogP of 7.45, 5 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[1,1,1-trifluoro-2-(1H-indol-3-yl)hexan-2-yl]-1H-indole is sourced from PubChem (CID 176897891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).