1-(2-bromo-4-fluorophenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole

C17H13BrFNO — CID 172635542

IUPAC1-(2-bromo-4-fluorophenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole
SMILESFc1ccc(C2OCCc3c2[nH]c2ccccc32)c(Br)c1
InChIInChI=1S/C17H13BrFNO/c18-14-9-10(19)5-6-13(14)17-16-12(7-8-21-17)11-3-1-2-4-15(11)20-16/h1-6,9,17,20H,7-8H2
InChIKeyQFJXLVFHJMSZFE-UHFFFAOYSA-N
MW346.20 g/mol
LogP4.73
Rot. Bonds1

About 1-(2-bromo-4-fluorophenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole

1-(2-bromo-4-fluorophenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole (PubChem CID 172635542) has the molecular formula C17H13BrFNO and a molecular weight of 346.20 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole
PubChem CID172635542
Molecular FormulaC17H13BrFNO
Molecular Weight346.20 g/mol
Exact Mass345.02
IUPAC Name1-(2-bromo-4-fluorophenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole
SMILESFc1ccc(C2OCCc3c2[nH]c2ccccc32)c(Br)c1
InChIInChI=1S/C17H13BrFNO/c18-14-9-10(19)5-6-13(14)17-16-12(7-8-21-17)11-3-1-2-4-15(11)20-16/h1-6,9,17,20H,7-8H2
InChIKeyQFJXLVFHJMSZFE-UHFFFAOYSA-N
XLogP4.73
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole (CID 172635542) is 1-(2-bromo-4-fluorophenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole is Fc1ccc(C2OCCc3c2[nH]c2ccccc32)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole?
The InChIKey is QFJXLVFHJMSZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFNO/c18-14-9-10(19)5-6-13(14)17-16-12(7-8-21-17)11-3-1-2-4-15(11)20-16/h1-6,9,17,20H,7-8H2.
What are the key properties of 1-(2-bromo-4-fluorophenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole?
1-(2-bromo-4-fluorophenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole has a molecular weight of 346.20 g/mol, XLogP of 4.73, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenyl)-1,3,4,9-tetrahydropyrano[3,4-b]indole is sourced from PubChem (CID 172635542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).