3-bromo-6-methyl-1-(4-methylidenecyclohexyl)indole-5-carbonitrile

C17H17BrN2 — CID 134395114

IUPAC3-bromo-6-methyl-1-(4-methylidenecyclohexyl)indole-5-carbonitrile
SMILESC=C1CCC(n2cc(Br)c3cc(C#N)c(C)cc32)CC1
InChIInChI=1S/C17H17BrN2/c1-11-3-5-14(6-4-11)20-10-16(18)15-8-13(9-19)12(2)7-17(15)20/h7-8,10,14H,1,3-6H2,2H3
InChIKeyYFQNGVZMRUAUGK-UHFFFAOYSA-N
MW329.24 g/mol
LogP5.26
Rot. Bonds1

About 3-bromo-6-methyl-1-(4-methylidenecyclohexyl)indole-5-carbonitrile

3-bromo-6-methyl-1-(4-methylidenecyclohexyl)indole-5-carbonitrile (PubChem CID 134395114) has the molecular formula C17H17BrN2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 3-bromo-6-methyl-1-(4-methylidenecyclohexyl)indole-5-carbonitrile.

Molecular Properties

Compound Name3-bromo-6-methyl-1-(4-methylidenecyclohexyl)indole-5-carbonitrile
PubChem CID134395114
Molecular FormulaC17H17BrN2
Molecular Weight329.24 g/mol
Exact Mass328.06
IUPAC Name3-bromo-6-methyl-1-(4-methylidenecyclohexyl)indole-5-carbonitrile
SMILESC=C1CCC(n2cc(Br)c3cc(C#N)c(C)cc32)CC1
InChIInChI=1S/C17H17BrN2/c1-11-3-5-14(6-4-11)20-10-16(18)15-8-13(9-19)12(2)7-17(15)20/h7-8,10,14H,1,3-6H2,2H3
InChIKeyYFQNGVZMRUAUGK-UHFFFAOYSA-N
XLogP5.26
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.24
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-bromo-1-cyclopentyl-6-methylindole-5-carbonitrile
CID 142503232
3-bromo-1-(3-cyanocyclobutyl)-6-methylindole-5-carbonitrile
CID 137367939
3-bromo-1-(3-hydroxycyclopentyl)-6-methylindole-5-carbonitrile
CID 142503080
3-bromo-6-methyl-1-(1-oxaspiro[4.5]decan-8-yl)indole-5-carbonitrile;ethane
CID 142503383
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-1-[3-(3-hydroxypropoxy)propyl]-6-methylindole-5-carbonitrile
CID 137367728
3-bromo-6-methyl-1-(1-methyl-6-oxo-3-pyridinyl)indole-5-carbonitrile
CID 137422764
1-cyclopropylindole-3-carbonitrile
CID 118990005
1-cyclobutyl-6-methylindole-3-carbonitrile
CID 58490959
3-bromo-6-methyl-1-(4-methylsulfonylphenyl)indole-5-carbonitrile
CID 137368034
3-(2,3-dihydro-1H-inden-4-yl)-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindole-5-carbonitrile
CID 158428142

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-methyl-1-(4-methylidenecyclohexyl)indole-5-carbonitrile?
The IUPAC name of 3-bromo-6-methyl-1-(4-methylidenecyclohexyl)indole-5-carbonitrile (CID 134395114) is 3-bromo-6-methyl-1-(4-methylidenecyclohexyl)indole-5-carbonitrile.
What is the SMILES notation for 3-bromo-6-methyl-1-(4-methylidenecyclohexyl)indole-5-carbonitrile?
The canonical SMILES for 3-bromo-6-methyl-1-(4-methylidenecyclohexyl)indole-5-carbonitrile is C=C1CCC(n2cc(Br)c3cc(C#N)c(C)cc32)CC1.
What is the InChIKey of 3-bromo-6-methyl-1-(4-methylidenecyclohexyl)indole-5-carbonitrile?
The InChIKey is YFQNGVZMRUAUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2/c1-11-3-5-14(6-4-11)20-10-16(18)15-8-13(9-19)12(2)7-17(15)20/h7-8,10,14H,1,3-6H2,2H3.
What are the key properties of 3-bromo-6-methyl-1-(4-methylidenecyclohexyl)indole-5-carbonitrile?
3-bromo-6-methyl-1-(4-methylidenecyclohexyl)indole-5-carbonitrile has a molecular weight of 329.24 g/mol, XLogP of 5.26, 1 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-(4-methylidenecyclohexyl)indole-5-carbonitrile is sourced from PubChem (CID 134395114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).