2-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-methylpropanenitrile

C16H19BrN2 — CID 169304659

IUPAC2-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-methylpropanenitrile
SMILESCC(C)Cn1cc(C(C)(C)C#N)c2ccc(Br)cc21
InChIInChI=1S/C16H19BrN2/c1-11(2)8-19-9-14(16(3,4)10-18)13-6-5-12(17)7-15(13)19/h5-7,9,11H,8H2,1-4H3
InChIKeyMIBMJFVWJKTAPX-UHFFFAOYSA-N
MW319.25 g/mol
LogP4.86
Rot. Bonds3

About 2-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-methylpropanenitrile

2-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-methylpropanenitrile (PubChem CID 169304659) has the molecular formula C16H19BrN2 and a molecular weight of 319.25 g/mol. Its IUPAC name is 2-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-methylpropanenitrile
PubChem CID169304659
Molecular FormulaC16H19BrN2
Molecular Weight319.25 g/mol
Exact Mass318.07
IUPAC Name2-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-methylpropanenitrile
SMILESCC(C)Cn1cc(C(C)(C)C#N)c2ccc(Br)cc21
InChIInChI=1S/C16H19BrN2/c1-11(2)8-19-9-14(16(3,4)10-18)13-6-5-12(17)7-15(13)19/h5-7,9,11H,8H2,1-4H3
InChIKeyMIBMJFVWJKTAPX-UHFFFAOYSA-N
XLogP4.86
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.25
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-bromo-3-ethenyl-1-(2-methylpropyl)indole
CID 169304513
2-[6-bromo-1-(2-methylpropyl)indol-3-yl]acetamide
CID 166911742
1-[6-bromo-1-(2-methylpropyl)indol-3-yl]ethanone
CID 169304816
2-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-oxoacetamide
CID 166911872
2-[5-bromo-1-(2-methylpropyl)indol-3-yl]acetonitrile
CID 175317145
trans-(1R,2S)-2-[6-bromo-1-(2-methylpropyl)indol-3-yl]cyclopropan-1-amine
CID 166910886
1-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-propan-2-ylsulfanylethanone
CID 169304742
2-(5-bromo-1H-indol-3-yl)-2-methylpropanenitrile
CID 86668667
6-bromo-3-(1,1-difluoroethyl)-1-methylindole
CID 84713699
(1S)-2,2,2-trifluoro-1-[6-methyl-1-(2-methylpropyl)indol-3-yl]ethanamine
CID 166911238
2-(6-bromo-1H-indol-3-yl)-2-ethylbutanenitrile
CID 154958366
6-bromo-1-methyl-3-propan-2-ylindole
CID 115046928

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-methylpropanenitrile (CID 169304659) is 2-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-methylpropanenitrile is CC(C)Cn1cc(C(C)(C)C#N)c2ccc(Br)cc21.
What is the InChIKey of 2-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-methylpropanenitrile?
The InChIKey is MIBMJFVWJKTAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2/c1-11(2)8-19-9-14(16(3,4)10-18)13-6-5-12(17)7-15(13)19/h5-7,9,11H,8H2,1-4H3.
What are the key properties of 2-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-methylpropanenitrile?
2-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-methylpropanenitrile has a molecular weight of 319.25 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-methylpropanenitrile is sourced from PubChem (CID 169304659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).