3-bromo-6-methyl-1-propylindole-5-carbonitrile

C13H13BrN2 — CID 142503119

IUPAC3-bromo-6-methyl-1-propylindole-5-carbonitrile
SMILESCCCn1cc(Br)c2cc(C#N)c(C)cc21
InChIInChI=1S/C13H13BrN2/c1-3-4-16-8-12(14)11-6-10(7-15)9(2)5-13(11)16/h5-6,8H,3-4H2,1-2H3
InChIKeyOOXZFZIAQUPBHG-UHFFFAOYSA-N
MW277.17 g/mol
LogP3.99
Rot. Bonds2

About 3-bromo-6-methyl-1-propylindole-5-carbonitrile

3-bromo-6-methyl-1-propylindole-5-carbonitrile (PubChem CID 142503119) has the molecular formula C13H13BrN2 and a molecular weight of 277.17 g/mol. Its IUPAC name is 3-bromo-6-methyl-1-propylindole-5-carbonitrile.

Molecular Properties

Compound Name3-bromo-6-methyl-1-propylindole-5-carbonitrile
PubChem CID142503119
Molecular FormulaC13H13BrN2
Molecular Weight277.17 g/mol
Exact Mass276.03
IUPAC Name3-bromo-6-methyl-1-propylindole-5-carbonitrile
SMILESCCCn1cc(Br)c2cc(C#N)c(C)cc21
InChIInChI=1S/C13H13BrN2/c1-3-4-16-8-12(14)11-6-10(7-15)9(2)5-13(11)16/h5-6,8H,3-4H2,1-2H3
InChIKeyOOXZFZIAQUPBHG-UHFFFAOYSA-N
XLogP3.99
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.17
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-methyl-1-propylindole-5-carbonitrile?
The IUPAC name of 3-bromo-6-methyl-1-propylindole-5-carbonitrile (CID 142503119) is 3-bromo-6-methyl-1-propylindole-5-carbonitrile.
What is the SMILES notation for 3-bromo-6-methyl-1-propylindole-5-carbonitrile?
The canonical SMILES for 3-bromo-6-methyl-1-propylindole-5-carbonitrile is CCCn1cc(Br)c2cc(C#N)c(C)cc21.
What is the InChIKey of 3-bromo-6-methyl-1-propylindole-5-carbonitrile?
The InChIKey is OOXZFZIAQUPBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2/c1-3-4-16-8-12(14)11-6-10(7-15)9(2)5-13(11)16/h5-6,8H,3-4H2,1-2H3.
What are the key properties of 3-bromo-6-methyl-1-propylindole-5-carbonitrile?
3-bromo-6-methyl-1-propylindole-5-carbonitrile has a molecular weight of 277.17 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-methyl-1-propylindole-5-carbonitrile is sourced from PubChem (CID 142503119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).