1-benzyl-3-bromo-4-ethoxyindole

C17H16BrNO — CID 173153674

IUPAC1-benzyl-3-bromo-4-ethoxyindole
SMILESCCOc1cccc2c1c(Br)cn2Cc1ccccc1
InChIInChI=1S/C17H16BrNO/c1-2-20-16-10-6-9-15-17(16)14(18)12-19(15)11-13-7-4-3-5-8-13/h3-10,12H,2,11H2,1H3
InChIKeyVQLJMFNRGQEIHR-UHFFFAOYSA-N
MW330.23 g/mol
LogP4.85
Rot. Bonds4

About 1-benzyl-3-bromo-4-ethoxyindole

1-benzyl-3-bromo-4-ethoxyindole (PubChem CID 173153674) has the molecular formula C17H16BrNO and a molecular weight of 330.23 g/mol. Its IUPAC name is 1-benzyl-3-bromo-4-ethoxyindole.

Molecular Properties

Compound Name1-benzyl-3-bromo-4-ethoxyindole
PubChem CID173153674
Molecular FormulaC17H16BrNO
Molecular Weight330.23 g/mol
Exact Mass329.04
IUPAC Name1-benzyl-3-bromo-4-ethoxyindole
SMILESCCOc1cccc2c1c(Br)cn2Cc1ccccc1
InChIInChI=1S/C17H16BrNO/c1-2-20-16-10-6-9-15-17(16)14(18)12-19(15)11-13-7-4-3-5-8-13/h3-10,12H,2,11H2,1H3
InChIKeyVQLJMFNRGQEIHR-UHFFFAOYSA-N
XLogP4.85
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-bromo-4-ethoxyindole?
The IUPAC name of 1-benzyl-3-bromo-4-ethoxyindole (CID 173153674) is 1-benzyl-3-bromo-4-ethoxyindole.
What is the SMILES notation for 1-benzyl-3-bromo-4-ethoxyindole?
The canonical SMILES for 1-benzyl-3-bromo-4-ethoxyindole is CCOc1cccc2c1c(Br)cn2Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-bromo-4-ethoxyindole?
The InChIKey is VQLJMFNRGQEIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO/c1-2-20-16-10-6-9-15-17(16)14(18)12-19(15)11-13-7-4-3-5-8-13/h3-10,12H,2,11H2,1H3.
What are the key properties of 1-benzyl-3-bromo-4-ethoxyindole?
1-benzyl-3-bromo-4-ethoxyindole has a molecular weight of 330.23 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-bromo-4-ethoxyindole is sourced from PubChem (CID 173153674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).