1-bromo-4-ethylbenzene;bis(1-methylindole)

C26H27BrN2 — CID 175367041

IUPAC1-bromo-4-ethylbenzene;bis(1-methylindole)
SMILESCCc1ccc(Br)cc1.Cn1ccc2ccccc21.Cn1ccc2ccccc21
InChIInChI=1S/2C9H9N.C8H9Br/c2*1-10-7-6-8-4-2-3-5-9(8)10;1-2-7-3-5-8(9)6-4-7/h2*2-7H,1H3;3-6H,2H2,1H3
InChIKeyPNBCQBURGPOYDZ-UHFFFAOYSA-N
MW447.42 g/mol
LogP7.37
Rot. Bonds1

About 1-bromo-4-ethylbenzene;bis(1-methylindole)

1-bromo-4-ethylbenzene;bis(1-methylindole) (PubChem CID 175367041) has the molecular formula C26H27BrN2 and a molecular weight of 447.42 g/mol. Its IUPAC name is 1-bromo-4-ethylbenzene;bis(1-methylindole).

Molecular Properties

Compound Name1-bromo-4-ethylbenzene;bis(1-methylindole)
PubChem CID175367041
Molecular FormulaC26H27BrN2
Molecular Weight447.42 g/mol
Exact Mass446.14
IUPAC Name1-bromo-4-ethylbenzene;bis(1-methylindole)
SMILESCCc1ccc(Br)cc1.Cn1ccc2ccccc21.Cn1ccc2ccccc21
InChIInChI=1S/2C9H9N.C8H9Br/c2*1-10-7-6-8-4-2-3-5-9(8)10;1-2-7-3-5-8(9)6-4-7/h2*2-7H,1H3;3-6H,2H2,1H3
InChIKeyPNBCQBURGPOYDZ-UHFFFAOYSA-N
XLogP7.37
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.42
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-ethylbenzene;bis(1-methylindole)?
The IUPAC name of 1-bromo-4-ethylbenzene;bis(1-methylindole) (CID 175367041) is 1-bromo-4-ethylbenzene;bis(1-methylindole).
What is the SMILES notation for 1-bromo-4-ethylbenzene;bis(1-methylindole)?
The canonical SMILES for 1-bromo-4-ethylbenzene;bis(1-methylindole) is CCc1ccc(Br)cc1.Cn1ccc2ccccc21.Cn1ccc2ccccc21.
What is the InChIKey of 1-bromo-4-ethylbenzene;bis(1-methylindole)?
The InChIKey is PNBCQBURGPOYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H9N.C8H9Br/c2*1-10-7-6-8-4-2-3-5-9(8)10;1-2-7-3-5-8(9)6-4-7/h2*2-7H,1H3;3-6H,2H2,1H3.
What are the key properties of 1-bromo-4-ethylbenzene;bis(1-methylindole)?
1-bromo-4-ethylbenzene;bis(1-methylindole) has a molecular weight of 447.42 g/mol, XLogP of 7.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-ethylbenzene;bis(1-methylindole) is sourced from PubChem (CID 175367041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).