6-bromo-3-[indol-1-yl(phenyl)methyl]-2-methoxyquinoline

C25H19BrN2O — CID 44592247

IUPAC6-bromo-3-[indol-1-yl(phenyl)methyl]-2-methoxyquinoline
SMILESCOc1nc2ccc(Br)cc2cc1C(c1ccccc1)n1ccc2ccccc21
InChIInChI=1S/C25H19BrN2O/c1-29-25-21(16-19-15-20(26)11-12-22(19)27-25)24(18-8-3-2-4-9-18)28-14-13-17-7-5-6-10-23(17)28/h2-16,24H,1H3
InChIKeyPBRBZXPUQSWKJE-UHFFFAOYSA-N
MW443.34 g/mol
LogP6.60
Rot. Bonds4

About 6-bromo-3-[indol-1-yl(phenyl)methyl]-2-methoxyquinoline

6-bromo-3-[indol-1-yl(phenyl)methyl]-2-methoxyquinoline (PubChem CID 44592247) has the molecular formula C25H19BrN2O and a molecular weight of 443.34 g/mol. Its IUPAC name is 6-bromo-3-[indol-1-yl(phenyl)methyl]-2-methoxyquinoline.

Molecular Properties

Compound Name6-bromo-3-[indol-1-yl(phenyl)methyl]-2-methoxyquinoline
PubChem CID44592247
Molecular FormulaC25H19BrN2O
Molecular Weight443.34 g/mol
Exact Mass442.07
IUPAC Name6-bromo-3-[indol-1-yl(phenyl)methyl]-2-methoxyquinoline
SMILESCOc1nc2ccc(Br)cc2cc1C(c1ccccc1)n1ccc2ccccc21
InChIInChI=1S/C25H19BrN2O/c1-29-25-21(16-19-15-20(26)11-12-22(19)27-25)24(18-8-3-2-4-9-18)28-14-13-17-7-5-6-10-23(17)28/h2-16,24H,1H3
InChIKeyPBRBZXPUQSWKJE-UHFFFAOYSA-N
XLogP6.60
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.34
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[indol-1-yl(phenyl)methyl]-2-methoxyquinoline?
The IUPAC name of 6-bromo-3-[indol-1-yl(phenyl)methyl]-2-methoxyquinoline (CID 44592247) is 6-bromo-3-[indol-1-yl(phenyl)methyl]-2-methoxyquinoline.
What is the SMILES notation for 6-bromo-3-[indol-1-yl(phenyl)methyl]-2-methoxyquinoline?
The canonical SMILES for 6-bromo-3-[indol-1-yl(phenyl)methyl]-2-methoxyquinoline is COc1nc2ccc(Br)cc2cc1C(c1ccccc1)n1ccc2ccccc21.
What is the InChIKey of 6-bromo-3-[indol-1-yl(phenyl)methyl]-2-methoxyquinoline?
The InChIKey is PBRBZXPUQSWKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrN2O/c1-29-25-21(16-19-15-20(26)11-12-22(19)27-25)24(18-8-3-2-4-9-18)28-14-13-17-7-5-6-10-23(17)28/h2-16,24H,1H3.
What are the key properties of 6-bromo-3-[indol-1-yl(phenyl)methyl]-2-methoxyquinoline?
6-bromo-3-[indol-1-yl(phenyl)methyl]-2-methoxyquinoline has a molecular weight of 443.34 g/mol, XLogP of 6.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[indol-1-yl(phenyl)methyl]-2-methoxyquinoline is sourced from PubChem (CID 44592247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).