5-bromo-1-(oxan-4-ylmethyl)indole

C14H16BrNO — CID 116619540

IUPAC5-bromo-1-(oxan-4-ylmethyl)indole
SMILESBrc1ccc2c(ccn2CC2CCOCC2)c1
InChIInChI=1S/C14H16BrNO/c15-13-1-2-14-12(9-13)3-6-16(14)10-11-4-7-17-8-5-11/h1-3,6,9,11H,4-5,7-8,10H2
InChIKeyVDLWRNWVIDKCQQ-UHFFFAOYSA-N
MW294.19 g/mol
LogP3.83
Rot. Bonds2

About 5-bromo-1-(oxan-4-ylmethyl)indole

5-bromo-1-(oxan-4-ylmethyl)indole (PubChem CID 116619540) has the molecular formula C14H16BrNO and a molecular weight of 294.19 g/mol. Its IUPAC name is 5-bromo-1-(oxan-4-ylmethyl)indole.

Molecular Properties

Compound Name5-bromo-1-(oxan-4-ylmethyl)indole
PubChem CID116619540
Molecular FormulaC14H16BrNO
Molecular Weight294.19 g/mol
Exact Mass293.04
IUPAC Name5-bromo-1-(oxan-4-ylmethyl)indole
SMILESBrc1ccc2c(ccn2CC2CCOCC2)c1
InChIInChI=1S/C14H16BrNO/c15-13-1-2-14-12(9-13)3-6-16(14)10-11-4-7-17-8-5-11/h1-3,6,9,11H,4-5,7-8,10H2
InChIKeyVDLWRNWVIDKCQQ-UHFFFAOYSA-N
XLogP3.83
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(oxan-4-ylmethyl)indole?
The IUPAC name of 5-bromo-1-(oxan-4-ylmethyl)indole (CID 116619540) is 5-bromo-1-(oxan-4-ylmethyl)indole.
What is the SMILES notation for 5-bromo-1-(oxan-4-ylmethyl)indole?
The canonical SMILES for 5-bromo-1-(oxan-4-ylmethyl)indole is Brc1ccc2c(ccn2CC2CCOCC2)c1.
What is the InChIKey of 5-bromo-1-(oxan-4-ylmethyl)indole?
The InChIKey is VDLWRNWVIDKCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO/c15-13-1-2-14-12(9-13)3-6-16(14)10-11-4-7-17-8-5-11/h1-3,6,9,11H,4-5,7-8,10H2.
What are the key properties of 5-bromo-1-(oxan-4-ylmethyl)indole?
5-bromo-1-(oxan-4-ylmethyl)indole has a molecular weight of 294.19 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(oxan-4-ylmethyl)indole is sourced from PubChem (CID 116619540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).