(1R)-6-bromo-1-phenyl-1,3,4,9-tetrahydropyrano[3,4-b]indole

C17H14BrNO — CID 134959800

IUPAC(1R)-6-bromo-1-phenyl-1,3,4,9-tetrahydropyrano[3,4-b]indole
SMILESBrc1ccc2[nH]c3c(c2c1)CCO[C@@H]3c1ccccc1
InChIInChI=1S/C17H14BrNO/c18-12-6-7-15-14(10-12)13-8-9-20-17(16(13)19-15)11-4-2-1-3-5-11/h1-7,10,17,19H,8-9H2/t17-/m1/s1
InChIKeyGDXTWTCUKKZSFZ-QGZVFWFLSA-N
MW328.21 g/mol
LogP4.59
Rot. Bonds1

About (1R)-6-bromo-1-phenyl-1,3,4,9-tetrahydropyrano[3,4-b]indole

(1R)-6-bromo-1-phenyl-1,3,4,9-tetrahydropyrano[3,4-b]indole (PubChem CID 134959800) has the molecular formula C17H14BrNO and a molecular weight of 328.21 g/mol. Its IUPAC name is (1R)-6-bromo-1-phenyl-1,3,4,9-tetrahydropyrano[3,4-b]indole.

Molecular Properties

Compound Name(1R)-6-bromo-1-phenyl-1,3,4,9-tetrahydropyrano[3,4-b]indole
PubChem CID134959800
Molecular FormulaC17H14BrNO
Molecular Weight328.21 g/mol
Exact Mass327.03
IUPAC Name(1R)-6-bromo-1-phenyl-1,3,4,9-tetrahydropyrano[3,4-b]indole
SMILESBrc1ccc2[nH]c3c(c2c1)CCO[C@@H]3c1ccccc1
InChIInChI=1S/C17H14BrNO/c18-12-6-7-15-14(10-12)13-8-9-20-17(16(13)19-15)11-4-2-1-3-5-11/h1-7,10,17,19H,8-9H2/t17-/m1/s1
InChIKeyGDXTWTCUKKZSFZ-QGZVFWFLSA-N
XLogP4.59
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R)-6-bromo-1-phenyl-1,3,4,9-tetrahydropyrano[3,4-b]indole?
The IUPAC name of (1R)-6-bromo-1-phenyl-1,3,4,9-tetrahydropyrano[3,4-b]indole (CID 134959800) is (1R)-6-bromo-1-phenyl-1,3,4,9-tetrahydropyrano[3,4-b]indole.
What is the SMILES notation for (1R)-6-bromo-1-phenyl-1,3,4,9-tetrahydropyrano[3,4-b]indole?
The canonical SMILES for (1R)-6-bromo-1-phenyl-1,3,4,9-tetrahydropyrano[3,4-b]indole is Brc1ccc2[nH]c3c(c2c1)CCO[C@@H]3c1ccccc1.
What is the InChIKey of (1R)-6-bromo-1-phenyl-1,3,4,9-tetrahydropyrano[3,4-b]indole?
The InChIKey is GDXTWTCUKKZSFZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H14BrNO/c18-12-6-7-15-14(10-12)13-8-9-20-17(16(13)19-15)11-4-2-1-3-5-11/h1-7,10,17,19H,8-9H2/t17-/m1/s1.
What are the key properties of (1R)-6-bromo-1-phenyl-1,3,4,9-tetrahydropyrano[3,4-b]indole?
(1R)-6-bromo-1-phenyl-1,3,4,9-tetrahydropyrano[3,4-b]indole has a molecular weight of 328.21 g/mol, XLogP of 4.59, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-6-bromo-1-phenyl-1,3,4,9-tetrahydropyrano[3,4-b]indole is sourced from PubChem (CID 134959800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).