2,5-dimethyl-3H-indole;bis(2-(2,2-dimethylpropyl)-5-methyl-3H-indole);bis(5-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-3H-indole)

C66H81F6N5 — CID 162038593

IUPAC2,5-dimethyl-3H-indole;bis(2-(2,2-dimethylpropyl)-5-methyl-3H-indole);bis(5-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-3H-indole)
SMILESCC1=Nc2ccc(C)cc2C1.Cc1ccc2c(c1)CC(CC(C)(C)C(F)(F)F)=N2.Cc1ccc2c(c1)CC(CC(C)(C)C(F)(F)F)=N2.Cc1ccc2c(c1)CC(CC(C)(C)C)=N2.Cc1ccc2c(c1)CC(CC(C)(C)C)=N2
InChIInChI=1S/2C14H16F3N.2C14H19N.C10H11N/c2*1-9-4-5-12-10(6-9)7-11(18-12)8-13(2,3)14(15,16)17;2*1-10-5-6-13-11(7-10)8-12(15-13)9-14(2,3)4;1-7-3-4-10-9(5-7)6-8(2)11-10/h2*4-6H,7-8H2,1-3H3;2*5-7H,8-9H2,1-4H3;3-5H,6H2,1-2H3
InChIKeyYWYWLFPDDIYJQR-UHFFFAOYSA-N
MW1058.40 g/mol
LogP19.97
Rot. Bonds6

About 2,5-dimethyl-3H-indole;bis(2-(2,2-dimethylpropyl)-5-methyl-3H-indole);bis(5-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-3H-indole)

2,5-dimethyl-3H-indole;bis(2-(2,2-dimethylpropyl)-5-methyl-3H-indole);bis(5-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-3H-indole) (PubChem CID 162038593) has the molecular formula C66H81F6N5 and a molecular weight of 1058.40 g/mol. Its IUPAC name is 2,5-dimethyl-3H-indole;bis(2-(2,2-dimethylpropyl)-5-methyl-3H-indole);bis(5-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-3H-indole).

Molecular Properties

Compound Name2,5-dimethyl-3H-indole;bis(2-(2,2-dimethylpropyl)-5-methyl-3H-indole);bis(5-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-3H-indole)
PubChem CID162038593
Molecular FormulaC66H81F6N5
Molecular Weight1058.40 g/mol
Exact Mass1057.64
IUPAC Name2,5-dimethyl-3H-indole;bis(2-(2,2-dimethylpropyl)-5-methyl-3H-indole);bis(5-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-3H-indole)
SMILESCC1=Nc2ccc(C)cc2C1.Cc1ccc2c(c1)CC(CC(C)(C)C(F)(F)F)=N2.Cc1ccc2c(c1)CC(CC(C)(C)C(F)(F)F)=N2.Cc1ccc2c(c1)CC(CC(C)(C)C)=N2.Cc1ccc2c(c1)CC(CC(C)(C)C)=N2
InChIInChI=1S/2C14H16F3N.2C14H19N.C10H11N/c2*1-9-4-5-12-10(6-9)7-11(18-12)8-13(2,3)14(15,16)17;2*1-10-5-6-13-11(7-10)8-12(15-13)9-14(2,3)4;1-7-3-4-10-9(5-7)6-8(2)11-10/h2*4-6H,7-8H2,1-3H3;2*5-7H,8-9H2,1-4H3;3-5H,6H2,1-2H3
InChIKeyYWYWLFPDDIYJQR-UHFFFAOYSA-N
XLogP19.97
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001058.40
LogP ≤ 519.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-3H-indole;bis(2-(2,2-dimethylpropyl)-5-methyl-3H-indole);bis(5-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-3H-indole)?
The IUPAC name of 2,5-dimethyl-3H-indole;bis(2-(2,2-dimethylpropyl)-5-methyl-3H-indole);bis(5-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-3H-indole) (CID 162038593) is 2,5-dimethyl-3H-indole;bis(2-(2,2-dimethylpropyl)-5-methyl-3H-indole);bis(5-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-3H-indole).
What is the SMILES notation for 2,5-dimethyl-3H-indole;bis(2-(2,2-dimethylpropyl)-5-methyl-3H-indole);bis(5-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-3H-indole)?
The canonical SMILES for 2,5-dimethyl-3H-indole;bis(2-(2,2-dimethylpropyl)-5-methyl-3H-indole);bis(5-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-3H-indole) is CC1=Nc2ccc(C)cc2C1.Cc1ccc2c(c1)CC(CC(C)(C)C(F)(F)F)=N2.Cc1ccc2c(c1)CC(CC(C)(C)C(F)(F)F)=N2.Cc1ccc2c(c1)CC(CC(C)(C)C)=N2.Cc1ccc2c(c1)CC(CC(C)(C)C)=N2.
What is the InChIKey of 2,5-dimethyl-3H-indole;bis(2-(2,2-dimethylpropyl)-5-methyl-3H-indole);bis(5-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-3H-indole)?
The InChIKey is YWYWLFPDDIYJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H16F3N.2C14H19N.C10H11N/c2*1-9-4-5-12-10(6-9)7-11(18-12)8-13(2,3)14(15,16)17;2*1-10-5-6-13-11(7-10)8-12(15-13)9-14(2,3)4;1-7-3-4-10-9(5-7)6-8(2)11-10/h2*4-6H,7-8H2,1-3H3;2*5-7H,8-9H2,1-4H3;3-5H,6H2,1-2H3.
What are the key properties of 2,5-dimethyl-3H-indole;bis(2-(2,2-dimethylpropyl)-5-methyl-3H-indole);bis(5-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-3H-indole)?
2,5-dimethyl-3H-indole;bis(2-(2,2-dimethylpropyl)-5-methyl-3H-indole);bis(5-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-3H-indole) has a molecular weight of 1058.40 g/mol, XLogP of 19.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-3H-indole;bis(2-(2,2-dimethylpropyl)-5-methyl-3H-indole);bis(5-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-3H-indole) is sourced from PubChem (CID 162038593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).