3-bromo-1-(3-cyanocyclobutyl)-6-methylindole-5-carbonitrile

C15H12BrN3 — CID 137367939

IUPAC3-bromo-1-(3-cyanocyclobutyl)-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(Br)cn2C1CC(C#N)C1
InChIInChI=1S/C15H12BrN3/c1-9-2-15-13(5-11(9)7-18)14(16)8-19(15)12-3-10(4-12)6-17/h2,5,8,10,12H,3-4H2,1H3
InChIKeyNQTJRRBJEDGYOH-UHFFFAOYSA-N
MW314.19 g/mol
LogP4.06
Rot. Bonds1

About 3-bromo-1-(3-cyanocyclobutyl)-6-methylindole-5-carbonitrile

3-bromo-1-(3-cyanocyclobutyl)-6-methylindole-5-carbonitrile (PubChem CID 137367939) has the molecular formula C15H12BrN3 and a molecular weight of 314.19 g/mol. Its IUPAC name is 3-bromo-1-(3-cyanocyclobutyl)-6-methylindole-5-carbonitrile.

Molecular Properties

Compound Name3-bromo-1-(3-cyanocyclobutyl)-6-methylindole-5-carbonitrile
PubChem CID137367939
Molecular FormulaC15H12BrN3
Molecular Weight314.19 g/mol
Exact Mass313.02
IUPAC Name3-bromo-1-(3-cyanocyclobutyl)-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(Br)cn2C1CC(C#N)C1
InChIInChI=1S/C15H12BrN3/c1-9-2-15-13(5-11(9)7-18)14(16)8-19(15)12-3-10(4-12)6-17/h2,5,8,10,12H,3-4H2,1H3
InChIKeyNQTJRRBJEDGYOH-UHFFFAOYSA-N
XLogP4.06
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.19
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-1-cyclopentyl-6-methylindole-5-carbonitrile
CID 142503232
3-bromo-1-(3-hydroxycyclopentyl)-6-methylindole-5-carbonitrile
CID 142503080
3-bromo-6-methyl-1-(4-methylidenecyclohexyl)indole-5-carbonitrile
CID 134395114
3-bromo-6-methyl-1-(1-oxaspiro[4.5]decan-8-yl)indole-5-carbonitrile;ethane
CID 142503383
3-(3-bromopyrrolo[3,2-c]pyridin-1-yl)cyclobutane-1-carbonitrile
CID 166970995
3-bromo-6-methyl-1-propylindole-5-carbonitrile
CID 142503119
3-bromo-1-[[(1R,3S)-3-hydroxycyclohexyl]methyl]-6-methylindole-5-carbonitrile
CID 163657887
3-bromo-6-methyl-1-(4-methylsulfonylphenyl)indole-5-carbonitrile
CID 137368034
3-bromo-6-methyl-1-(1-methyl-6-oxo-3-pyridinyl)indole-5-carbonitrile
CID 137422764
3-[3-(5-amino-4-chloro-3-pyridinyl)-5-cyano-6-methylindol-1-yl]cyclobutane-1-sulfonamide
CID 137436467
4-bromo-2,5-dimethylbenzonitrile
CID 56604249
3-bromo-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile
CID 137367728

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(3-cyanocyclobutyl)-6-methylindole-5-carbonitrile?
The IUPAC name of 3-bromo-1-(3-cyanocyclobutyl)-6-methylindole-5-carbonitrile (CID 137367939) is 3-bromo-1-(3-cyanocyclobutyl)-6-methylindole-5-carbonitrile.
What is the SMILES notation for 3-bromo-1-(3-cyanocyclobutyl)-6-methylindole-5-carbonitrile?
The canonical SMILES for 3-bromo-1-(3-cyanocyclobutyl)-6-methylindole-5-carbonitrile is Cc1cc2c(cc1C#N)c(Br)cn2C1CC(C#N)C1.
What is the InChIKey of 3-bromo-1-(3-cyanocyclobutyl)-6-methylindole-5-carbonitrile?
The InChIKey is NQTJRRBJEDGYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3/c1-9-2-15-13(5-11(9)7-18)14(16)8-19(15)12-3-10(4-12)6-17/h2,5,8,10,12H,3-4H2,1H3.
What are the key properties of 3-bromo-1-(3-cyanocyclobutyl)-6-methylindole-5-carbonitrile?
3-bromo-1-(3-cyanocyclobutyl)-6-methylindole-5-carbonitrile has a molecular weight of 314.19 g/mol, XLogP of 4.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(3-cyanocyclobutyl)-6-methylindole-5-carbonitrile is sourced from PubChem (CID 137367939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).