5-bromo-6-fluoro-1-(oxan-4-ylmethyl)indole

C14H15BrFNO — CID 171037206

IUPAC5-bromo-6-fluoro-1-(oxan-4-ylmethyl)indole
SMILESFc1cc2c(ccn2CC2CCOCC2)cc1Br
InChIInChI=1S/C14H15BrFNO/c15-12-7-11-1-4-17(14(11)8-13(12)16)9-10-2-5-18-6-3-10/h1,4,7-8,10H,2-3,5-6,9H2
InChIKeyPAWIVDWEONWCLO-UHFFFAOYSA-N
MW312.18 g/mol
LogP3.97
Rot. Bonds2

About 5-bromo-6-fluoro-1-(oxan-4-ylmethyl)indole

5-bromo-6-fluoro-1-(oxan-4-ylmethyl)indole (PubChem CID 171037206) has the molecular formula C14H15BrFNO and a molecular weight of 312.18 g/mol. Its IUPAC name is 5-bromo-6-fluoro-1-(oxan-4-ylmethyl)indole.

Molecular Properties

Compound Name5-bromo-6-fluoro-1-(oxan-4-ylmethyl)indole
PubChem CID171037206
Molecular FormulaC14H15BrFNO
Molecular Weight312.18 g/mol
Exact Mass311.03
IUPAC Name5-bromo-6-fluoro-1-(oxan-4-ylmethyl)indole
SMILESFc1cc2c(ccn2CC2CCOCC2)cc1Br
InChIInChI=1S/C14H15BrFNO/c15-12-7-11-1-4-17(14(11)8-13(12)16)9-10-2-5-18-6-3-10/h1,4,7-8,10H,2-3,5-6,9H2
InChIKeyPAWIVDWEONWCLO-UHFFFAOYSA-N
XLogP3.97
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.18
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-fluoro-1-(oxan-4-ylmethyl)indole?
The IUPAC name of 5-bromo-6-fluoro-1-(oxan-4-ylmethyl)indole (CID 171037206) is 5-bromo-6-fluoro-1-(oxan-4-ylmethyl)indole.
What is the SMILES notation for 5-bromo-6-fluoro-1-(oxan-4-ylmethyl)indole?
The canonical SMILES for 5-bromo-6-fluoro-1-(oxan-4-ylmethyl)indole is Fc1cc2c(ccn2CC2CCOCC2)cc1Br.
What is the InChIKey of 5-bromo-6-fluoro-1-(oxan-4-ylmethyl)indole?
The InChIKey is PAWIVDWEONWCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFNO/c15-12-7-11-1-4-17(14(11)8-13(12)16)9-10-2-5-18-6-3-10/h1,4,7-8,10H,2-3,5-6,9H2.
What are the key properties of 5-bromo-6-fluoro-1-(oxan-4-ylmethyl)indole?
5-bromo-6-fluoro-1-(oxan-4-ylmethyl)indole has a molecular weight of 312.18 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-fluoro-1-(oxan-4-ylmethyl)indole is sourced from PubChem (CID 171037206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).