5-bromo-8-fluoro-6-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrano[3,4-b]indole

C15H17BrFNO — CID 141078798

IUPAC5-bromo-8-fluoro-6-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrano[3,4-b]indole
SMILESCc1cc(F)c2[nH]c3c(c2c1Br)CCOC3C(C)C
InChIInChI=1S/C15H17BrFNO/c1-7(2)15-13-9(4-5-19-15)11-12(16)8(3)6-10(17)14(11)18-13/h6-7,15,18H,4-5H2,1-3H3
InChIKeyRUZPLQQHHYKJDV-UHFFFAOYSA-N
MW326.21 g/mol
LogP4.65
Rot. Bonds1

About 5-bromo-8-fluoro-6-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrano[3,4-b]indole

5-bromo-8-fluoro-6-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrano[3,4-b]indole (PubChem CID 141078798) has the molecular formula C15H17BrFNO and a molecular weight of 326.21 g/mol. Its IUPAC name is 5-bromo-8-fluoro-6-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrano[3,4-b]indole.

Molecular Properties

Compound Name5-bromo-8-fluoro-6-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrano[3,4-b]indole
PubChem CID141078798
Molecular FormulaC15H17BrFNO
Molecular Weight326.21 g/mol
Exact Mass325.05
IUPAC Name5-bromo-8-fluoro-6-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrano[3,4-b]indole
SMILESCc1cc(F)c2[nH]c3c(c2c1Br)CCOC3C(C)C
InChIInChI=1S/C15H17BrFNO/c1-7(2)15-13-9(4-5-19-15)11-12(16)8(3)6-10(17)14(11)18-13/h6-7,15,18H,4-5H2,1-3H3
InChIKeyRUZPLQQHHYKJDV-UHFFFAOYSA-N
XLogP4.65
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.21
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-8-fluoro-6-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrano[3,4-b]indole?
The IUPAC name of 5-bromo-8-fluoro-6-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrano[3,4-b]indole (CID 141078798) is 5-bromo-8-fluoro-6-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrano[3,4-b]indole.
What is the SMILES notation for 5-bromo-8-fluoro-6-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrano[3,4-b]indole?
The canonical SMILES for 5-bromo-8-fluoro-6-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrano[3,4-b]indole is Cc1cc(F)c2[nH]c3c(c2c1Br)CCOC3C(C)C.
What is the InChIKey of 5-bromo-8-fluoro-6-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrano[3,4-b]indole?
The InChIKey is RUZPLQQHHYKJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFNO/c1-7(2)15-13-9(4-5-19-15)11-12(16)8(3)6-10(17)14(11)18-13/h6-7,15,18H,4-5H2,1-3H3.
What are the key properties of 5-bromo-8-fluoro-6-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrano[3,4-b]indole?
5-bromo-8-fluoro-6-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrano[3,4-b]indole has a molecular weight of 326.21 g/mol, XLogP of 4.65, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-8-fluoro-6-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrano[3,4-b]indole is sourced from PubChem (CID 141078798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).