1-[(2E,6E)-8-bromo-2,6-dimethylocta-2,6-dienyl]indole

C18H22BrN — CID 66678570

IUPAC1-[(2E,6E)-8-bromo-2,6-dimethylocta-2,6-dienyl]indole
SMILESC/C(=C\CBr)CC/C=C(\C)Cn1ccc2ccccc21
InChIInChI=1S/C18H22BrN/c1-15(10-12-19)6-5-7-16(2)14-20-13-11-17-8-3-4-9-18(17)20/h3-4,7-11,13H,5-6,12,14H2,1-2H3/b15-10+,16-7+
InChIKeySGDRNUWTLNHZLM-HRYPAVBKSA-N
MW332.29 g/mol
LogP5.71
Rot. Bonds6

About 1-[(2E,6E)-8-bromo-2,6-dimethylocta-2,6-dienyl]indole

1-[(2E,6E)-8-bromo-2,6-dimethylocta-2,6-dienyl]indole (PubChem CID 66678570) has the molecular formula C18H22BrN and a molecular weight of 332.29 g/mol. Its IUPAC name is 1-[(2E,6E)-8-bromo-2,6-dimethylocta-2,6-dienyl]indole.

Molecular Properties

Compound Name1-[(2E,6E)-8-bromo-2,6-dimethylocta-2,6-dienyl]indole
PubChem CID66678570
Molecular FormulaC18H22BrN
Molecular Weight332.29 g/mol
Exact Mass331.09
IUPAC Name1-[(2E,6E)-8-bromo-2,6-dimethylocta-2,6-dienyl]indole
SMILESC/C(=C\CBr)CC/C=C(\C)Cn1ccc2ccccc21
InChIInChI=1S/C18H22BrN/c1-15(10-12-19)6-5-7-16(2)14-20-13-11-17-8-3-4-9-18(17)20/h3-4,7-11,13H,5-6,12,14H2,1-2H3/b15-10+,16-7+
InChIKeySGDRNUWTLNHZLM-HRYPAVBKSA-N
XLogP5.71
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.29
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(Z)-3-chloro-2-methylprop-2-enyl]indole
CID 106440154
(6Z)-1-bromo-3,7,11-trimethyldodeca-2,6,10-triene
CID 88841659
1-(2,3-dichloroprop-2-enyl)indole
CID 79174107
bromoethane;1-methylindole
CID 90687414
N'-acetyl-2-indol-1-ylacetohydrazide
CID 4587603
ethane;1-methylindole
CID 91600075
but-2-enyl 2-indol-1-ylacetate
CID 103598369
potassium 2-indol-1-ylacetate
CID 172851034
ethane;2-indol-1-ylacetic acid;methanesulfonamide
CID 90844595
1-indol-1-ylheptan-4-one
CID 142802450
1-[(E)-5-bromopent-4-enyl]indole
CID 154723220
1-ethylindole;propane
CID 91144409

Frequently Asked Questions

What is the IUPAC name of 1-[(2E,6E)-8-bromo-2,6-dimethylocta-2,6-dienyl]indole?
The IUPAC name of 1-[(2E,6E)-8-bromo-2,6-dimethylocta-2,6-dienyl]indole (CID 66678570) is 1-[(2E,6E)-8-bromo-2,6-dimethylocta-2,6-dienyl]indole.
What is the SMILES notation for 1-[(2E,6E)-8-bromo-2,6-dimethylocta-2,6-dienyl]indole?
The canonical SMILES for 1-[(2E,6E)-8-bromo-2,6-dimethylocta-2,6-dienyl]indole is C/C(=C\CBr)CC/C=C(\C)Cn1ccc2ccccc21.
What is the InChIKey of 1-[(2E,6E)-8-bromo-2,6-dimethylocta-2,6-dienyl]indole?
The InChIKey is SGDRNUWTLNHZLM-HRYPAVBKSA-N. The full InChI is InChI=1S/C18H22BrN/c1-15(10-12-19)6-5-7-16(2)14-20-13-11-17-8-3-4-9-18(17)20/h3-4,7-11,13H,5-6,12,14H2,1-2H3/b15-10+,16-7+.
What are the key properties of 1-[(2E,6E)-8-bromo-2,6-dimethylocta-2,6-dienyl]indole?
1-[(2E,6E)-8-bromo-2,6-dimethylocta-2,6-dienyl]indole has a molecular weight of 332.29 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,6E)-8-bromo-2,6-dimethylocta-2,6-dienyl]indole is sourced from PubChem (CID 66678570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).