2-(bromomethyl)-1-ethyl-6-methylindole-3-carbonitrile;1-ethyl-2,6-dimethylindole-3-carbonitrile

C26H27BrN4 — CID 123428403

IUPAC2-(bromomethyl)-1-ethyl-6-methylindole-3-carbonitrile;1-ethyl-2,6-dimethylindole-3-carbonitrile
SMILESCCn1c(C)c(C#N)c2ccc(C)cc21.CCn1c(CBr)c(C#N)c2ccc(C)cc21
InChIInChI=1S/C13H13BrN2.C13H14N2/c1-3-16-12-6-9(2)4-5-10(12)11(8-15)13(16)7-14;1-4-15-10(3)12(8-14)11-6-5-9(2)7-13(11)15/h4-6H,3,7H2,1-2H3;5-7H,4H2,1-3H3
InChIKeyKHKGXAYDVOWJIJ-UHFFFAOYSA-N
MW475.43 g/mol
LogP6.89
Rot. Bonds3

About 2-(bromomethyl)-1-ethyl-6-methylindole-3-carbonitrile;1-ethyl-2,6-dimethylindole-3-carbonitrile

2-(bromomethyl)-1-ethyl-6-methylindole-3-carbonitrile;1-ethyl-2,6-dimethylindole-3-carbonitrile (PubChem CID 123428403) has the molecular formula C26H27BrN4 and a molecular weight of 475.43 g/mol. Its IUPAC name is 2-(bromomethyl)-1-ethyl-6-methylindole-3-carbonitrile;1-ethyl-2,6-dimethylindole-3-carbonitrile.

Molecular Properties

Compound Name2-(bromomethyl)-1-ethyl-6-methylindole-3-carbonitrile;1-ethyl-2,6-dimethylindole-3-carbonitrile
PubChem CID123428403
Molecular FormulaC26H27BrN4
Molecular Weight475.43 g/mol
Exact Mass474.14
IUPAC Name2-(bromomethyl)-1-ethyl-6-methylindole-3-carbonitrile;1-ethyl-2,6-dimethylindole-3-carbonitrile
SMILESCCn1c(C)c(C#N)c2ccc(C)cc21.CCn1c(CBr)c(C#N)c2ccc(C)cc21
InChIInChI=1S/C13H13BrN2.C13H14N2/c1-3-16-12-6-9(2)4-5-10(12)11(8-15)13(16)7-14;1-4-15-10(3)12(8-14)11-6-5-9(2)7-13(11)15/h4-6H,3,7H2,1-2H3;5-7H,4H2,1-3H3
InChIKeyKHKGXAYDVOWJIJ-UHFFFAOYSA-N
XLogP6.89
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.43
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-6-methyl-2-piperazin-1-ylindole-3-carbonitrile
CID 58039084
1-ethyl-6-methyl-2-(4-methylsulfonylphenyl)indole-3-carbonitrile
CID 58039094
1,2-diethylindole-3-carbonitrile
CID 22689233
9-ethyl-2-methylcarbazole
CID 19788789
2-chloro-1,6-dimethylindole-3-carbonitrile
CID 82269620
ethyl N-[3-(3-cyano-1-ethyl-6-methylindol-2-yl)phenyl]carbamate
CID 58039098
2-amino-1-ethyl-6-methoxyindole-3-carbonitrile
CID 90970598
1-ethyl-5-methoxy-2-(4-methylphenyl)indole-3-carbonitrile
CID 70859124
1-ethyl-6-methoxy-2-thiophen-3-ylindole-3-carbonitrile
CID 58694271
2-chloro-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile
CID 59426450
2-[[4-(2-azidoethoxy)phenyl]methyl]-1-ethyl-6-methoxyindole-3-carbonitrile
CID 143184378
1-ethyl-2-(4-hydroxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile
CID 58694290

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-ethyl-6-methylindole-3-carbonitrile;1-ethyl-2,6-dimethylindole-3-carbonitrile?
The IUPAC name of 2-(bromomethyl)-1-ethyl-6-methylindole-3-carbonitrile;1-ethyl-2,6-dimethylindole-3-carbonitrile (CID 123428403) is 2-(bromomethyl)-1-ethyl-6-methylindole-3-carbonitrile;1-ethyl-2,6-dimethylindole-3-carbonitrile.
What is the SMILES notation for 2-(bromomethyl)-1-ethyl-6-methylindole-3-carbonitrile;1-ethyl-2,6-dimethylindole-3-carbonitrile?
The canonical SMILES for 2-(bromomethyl)-1-ethyl-6-methylindole-3-carbonitrile;1-ethyl-2,6-dimethylindole-3-carbonitrile is CCn1c(C)c(C#N)c2ccc(C)cc21.CCn1c(CBr)c(C#N)c2ccc(C)cc21.
What is the InChIKey of 2-(bromomethyl)-1-ethyl-6-methylindole-3-carbonitrile;1-ethyl-2,6-dimethylindole-3-carbonitrile?
The InChIKey is KHKGXAYDVOWJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2.C13H14N2/c1-3-16-12-6-9(2)4-5-10(12)11(8-15)13(16)7-14;1-4-15-10(3)12(8-14)11-6-5-9(2)7-13(11)15/h4-6H,3,7H2,1-2H3;5-7H,4H2,1-3H3.
What are the key properties of 2-(bromomethyl)-1-ethyl-6-methylindole-3-carbonitrile;1-ethyl-2,6-dimethylindole-3-carbonitrile?
2-(bromomethyl)-1-ethyl-6-methylindole-3-carbonitrile;1-ethyl-2,6-dimethylindole-3-carbonitrile has a molecular weight of 475.43 g/mol, XLogP of 6.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-ethyl-6-methylindole-3-carbonitrile;1-ethyl-2,6-dimethylindole-3-carbonitrile is sourced from PubChem (CID 123428403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).