3-(2,4-dimethylpentyl)-5,7-difluoro-2-(4-fluorophenyl)-1H-indole

C21H22F3N — CID 166687115

IUPAC3-(2,4-dimethylpentyl)-5,7-difluoro-2-(4-fluorophenyl)-1H-indole
SMILESCC(C)CC(C)Cc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12
InChIInChI=1S/C21H22F3N/c1-12(2)8-13(3)9-17-18-10-16(23)11-19(24)21(18)25-20(17)14-4-6-15(22)7-5-14/h4-7,10-13,25H,8-9H2,1-3H3
InChIKeyKAHLYTXZJTZFIU-UHFFFAOYSA-N
MW345.41 g/mol
LogP6.48
Rot. Bonds5

About 3-(2,4-dimethylpentyl)-5,7-difluoro-2-(4-fluorophenyl)-1H-indole

3-(2,4-dimethylpentyl)-5,7-difluoro-2-(4-fluorophenyl)-1H-indole (PubChem CID 166687115) has the molecular formula C21H22F3N and a molecular weight of 345.41 g/mol. Its IUPAC name is 3-(2,4-dimethylpentyl)-5,7-difluoro-2-(4-fluorophenyl)-1H-indole.

Molecular Properties

Compound Name3-(2,4-dimethylpentyl)-5,7-difluoro-2-(4-fluorophenyl)-1H-indole
PubChem CID166687115
Molecular FormulaC21H22F3N
Molecular Weight345.41 g/mol
Exact Mass345.17
IUPAC Name3-(2,4-dimethylpentyl)-5,7-difluoro-2-(4-fluorophenyl)-1H-indole
SMILESCC(C)CC(C)Cc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12
InChIInChI=1S/C21H22F3N/c1-12(2)8-13(3)9-17-18-10-16(23)11-19(24)21(18)25-20(17)14-4-6-15(22)7-5-14/h4-7,10-13,25H,8-9H2,1-3H3
InChIKeyKAHLYTXZJTZFIU-UHFFFAOYSA-N
XLogP6.48
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.41
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylpentyl)-5,7-difluoro-2-(4-fluorophenyl)-1H-indole?
The IUPAC name of 3-(2,4-dimethylpentyl)-5,7-difluoro-2-(4-fluorophenyl)-1H-indole (CID 166687115) is 3-(2,4-dimethylpentyl)-5,7-difluoro-2-(4-fluorophenyl)-1H-indole.
What is the SMILES notation for 3-(2,4-dimethylpentyl)-5,7-difluoro-2-(4-fluorophenyl)-1H-indole?
The canonical SMILES for 3-(2,4-dimethylpentyl)-5,7-difluoro-2-(4-fluorophenyl)-1H-indole is CC(C)CC(C)Cc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12.
What is the InChIKey of 3-(2,4-dimethylpentyl)-5,7-difluoro-2-(4-fluorophenyl)-1H-indole?
The InChIKey is KAHLYTXZJTZFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N/c1-12(2)8-13(3)9-17-18-10-16(23)11-19(24)21(18)25-20(17)14-4-6-15(22)7-5-14/h4-7,10-13,25H,8-9H2,1-3H3.
What are the key properties of 3-(2,4-dimethylpentyl)-5,7-difluoro-2-(4-fluorophenyl)-1H-indole?
3-(2,4-dimethylpentyl)-5,7-difluoro-2-(4-fluorophenyl)-1H-indole has a molecular weight of 345.41 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylpentyl)-5,7-difluoro-2-(4-fluorophenyl)-1H-indole is sourced from PubChem (CID 166687115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).