2-[5-bromo-1-(2-methylpropyl)indol-3-yl]acetonitrile

C14H15BrN2 — CID 175317145

IUPAC2-[5-bromo-1-(2-methylpropyl)indol-3-yl]acetonitrile
SMILESCC(C)Cn1cc(CC#N)c2cc(Br)ccc21
InChIInChI=1S/C14H15BrN2/c1-10(2)8-17-9-11(5-6-16)13-7-12(15)3-4-14(13)17/h3-4,7,9-10H,5,8H2,1-2H3
InChIKeyHYZVLWCTUBEQSV-UHFFFAOYSA-N
MW291.19 g/mol
LogP4.13
Rot. Bonds3

About 2-[5-bromo-1-(2-methylpropyl)indol-3-yl]acetonitrile

2-[5-bromo-1-(2-methylpropyl)indol-3-yl]acetonitrile (PubChem CID 175317145) has the molecular formula C14H15BrN2 and a molecular weight of 291.19 g/mol. Its IUPAC name is 2-[5-bromo-1-(2-methylpropyl)indol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-bromo-1-(2-methylpropyl)indol-3-yl]acetonitrile
PubChem CID175317145
Molecular FormulaC14H15BrN2
Molecular Weight291.19 g/mol
Exact Mass290.04
IUPAC Name2-[5-bromo-1-(2-methylpropyl)indol-3-yl]acetonitrile
SMILESCC(C)Cn1cc(CC#N)c2cc(Br)ccc21
InChIInChI=1S/C14H15BrN2/c1-10(2)8-17-9-11(5-6-16)13-7-12(15)3-4-14(13)17/h3-4,7,9-10H,5,8H2,1-2H3
InChIKeyHYZVLWCTUBEQSV-UHFFFAOYSA-N
XLogP4.13
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.19
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-methylpropanenitrile
CID 169304659
2-[6-bromo-1-(2-methylpropyl)indol-3-yl]acetamide
CID 166911742
2-[5-bromo-1-[2-oxo-3-(1-prop-2-enoylazetidin-3-yl)propyl]indol-3-yl]acetonitrile
CID 158209114
6-bromo-3-ethenyl-1-(2-methylpropyl)indole
CID 169304513
1-[6-bromo-1-(2-methylpropyl)indol-3-yl]ethanone
CID 169304816
2-(5-bromo-2-methylphenyl)acetonitrile
CID 12056531
1-(5-bromo-1-ethylindol-3-yl)propan-2-one
CID 117195591
2-[3-(cyanomethyl)-5-methoxyindol-1-yl]acetic acid
CID 125264524
5-bromo-1-ethyl-3-(methylsulfonylmethyl)indole
CID 117175523
5-bromo-3-(2,2-dimethylpropyl)-1-(2-propan-2-ylsulfinylethyl)indole
CID 166911366
2-[6-bromo-1-(2-methylpropyl)indol-3-yl]-2-oxoacetamide
CID 166911872
trans-(1R,2S)-2-[6-bromo-1-(2-methylpropyl)indol-3-yl]cyclopropan-1-amine
CID 166910886

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-1-(2-methylpropyl)indol-3-yl]acetonitrile?
The IUPAC name of 2-[5-bromo-1-(2-methylpropyl)indol-3-yl]acetonitrile (CID 175317145) is 2-[5-bromo-1-(2-methylpropyl)indol-3-yl]acetonitrile.
What is the SMILES notation for 2-[5-bromo-1-(2-methylpropyl)indol-3-yl]acetonitrile?
The canonical SMILES for 2-[5-bromo-1-(2-methylpropyl)indol-3-yl]acetonitrile is CC(C)Cn1cc(CC#N)c2cc(Br)ccc21.
What is the InChIKey of 2-[5-bromo-1-(2-methylpropyl)indol-3-yl]acetonitrile?
The InChIKey is HYZVLWCTUBEQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2/c1-10(2)8-17-9-11(5-6-16)13-7-12(15)3-4-14(13)17/h3-4,7,9-10H,5,8H2,1-2H3.
What are the key properties of 2-[5-bromo-1-(2-methylpropyl)indol-3-yl]acetonitrile?
2-[5-bromo-1-(2-methylpropyl)indol-3-yl]acetonitrile has a molecular weight of 291.19 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-1-(2-methylpropyl)indol-3-yl]acetonitrile is sourced from PubChem (CID 175317145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).