7-bromo-3-(3,3-dimethylbutan-2-yl)-5-fluoro-1H-indole

C14H17BrFN — CID 106985678

IUPAC7-bromo-3-(3,3-dimethylbutan-2-yl)-5-fluoro-1H-indole
SMILESCC(c1c[nH]c2c(Br)cc(F)cc12)C(C)(C)C
InChIInChI=1S/C14H17BrFN/c1-8(14(2,3)4)11-7-17-13-10(11)5-9(16)6-12(13)15/h5-8,17H,1-4H3
InChIKeyQAKUIEKSZYRLIH-UHFFFAOYSA-N
MW298.20 g/mol
LogP5.22
Rot. Bonds1

About 7-bromo-3-(3,3-dimethylbutan-2-yl)-5-fluoro-1H-indole

7-bromo-3-(3,3-dimethylbutan-2-yl)-5-fluoro-1H-indole (PubChem CID 106985678) has the molecular formula C14H17BrFN and a molecular weight of 298.20 g/mol. Its IUPAC name is 7-bromo-3-(3,3-dimethylbutan-2-yl)-5-fluoro-1H-indole.

Molecular Properties

Compound Name7-bromo-3-(3,3-dimethylbutan-2-yl)-5-fluoro-1H-indole
PubChem CID106985678
Molecular FormulaC14H17BrFN
Molecular Weight298.20 g/mol
Exact Mass297.05
IUPAC Name7-bromo-3-(3,3-dimethylbutan-2-yl)-5-fluoro-1H-indole
SMILESCC(c1c[nH]c2c(Br)cc(F)cc12)C(C)(C)C
InChIInChI=1S/C14H17BrFN/c1-8(14(2,3)4)11-7-17-13-10(11)5-9(16)6-12(13)15/h5-8,17H,1-4H3
InChIKeyQAKUIEKSZYRLIH-UHFFFAOYSA-N
XLogP5.22
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.20
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-(3,3-dimethylbutan-2-yl)-5-fluoro-1H-indole?
The IUPAC name of 7-bromo-3-(3,3-dimethylbutan-2-yl)-5-fluoro-1H-indole (CID 106985678) is 7-bromo-3-(3,3-dimethylbutan-2-yl)-5-fluoro-1H-indole.
What is the SMILES notation for 7-bromo-3-(3,3-dimethylbutan-2-yl)-5-fluoro-1H-indole?
The canonical SMILES for 7-bromo-3-(3,3-dimethylbutan-2-yl)-5-fluoro-1H-indole is CC(c1c[nH]c2c(Br)cc(F)cc12)C(C)(C)C.
What is the InChIKey of 7-bromo-3-(3,3-dimethylbutan-2-yl)-5-fluoro-1H-indole?
The InChIKey is QAKUIEKSZYRLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN/c1-8(14(2,3)4)11-7-17-13-10(11)5-9(16)6-12(13)15/h5-8,17H,1-4H3.
What are the key properties of 7-bromo-3-(3,3-dimethylbutan-2-yl)-5-fluoro-1H-indole?
7-bromo-3-(3,3-dimethylbutan-2-yl)-5-fluoro-1H-indole has a molecular weight of 298.20 g/mol, XLogP of 5.22, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-(3,3-dimethylbutan-2-yl)-5-fluoro-1H-indole is sourced from PubChem (CID 106985678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).