5-[9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indol-3-yl]-1,3-oxazole

C22H16ClN3O — CID 169225785

IUPAC5-[9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indol-3-yl]-1,3-oxazole
SMILESCc1nc(-c2cnco2)cc2c3ccccc3n(Cc3cccc(Cl)c3)c12
InChIInChI=1S/C22H16ClN3O/c1-14-22-18(10-19(25-14)21-11-24-13-27-21)17-7-2-3-8-20(17)26(22)12-15-5-4-6-16(23)9-15/h2-11,13H,12H2,1H3
InChIKeyUVSMNZFNYVADHL-UHFFFAOYSA-N
MW373.84 g/mol
LogP5.85
Rot. Bonds3

About 5-[9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indol-3-yl]-1,3-oxazole

5-[9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indol-3-yl]-1,3-oxazole (PubChem CID 169225785) has the molecular formula C22H16ClN3O and a molecular weight of 373.84 g/mol. Its IUPAC name is 5-[9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indol-3-yl]-1,3-oxazole.

Molecular Properties

Compound Name5-[9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indol-3-yl]-1,3-oxazole
PubChem CID169225785
Molecular FormulaC22H16ClN3O
Molecular Weight373.84 g/mol
Exact Mass373.10
IUPAC Name5-[9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indol-3-yl]-1,3-oxazole
SMILESCc1nc(-c2cnco2)cc2c3ccccc3n(Cc3cccc(Cl)c3)c12
InChIInChI=1S/C22H16ClN3O/c1-14-22-18(10-19(25-14)21-11-24-13-27-21)17-7-2-3-8-20(17)26(22)12-15-5-4-6-16(23)9-15/h2-11,13H,12H2,1H3
InChIKeyUVSMNZFNYVADHL-UHFFFAOYSA-N
XLogP5.85
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.84
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indol-3-yl]-1,3-oxazole?
The IUPAC name of 5-[9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indol-3-yl]-1,3-oxazole (CID 169225785) is 5-[9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indol-3-yl]-1,3-oxazole.
What is the SMILES notation for 5-[9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indol-3-yl]-1,3-oxazole?
The canonical SMILES for 5-[9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indol-3-yl]-1,3-oxazole is Cc1nc(-c2cnco2)cc2c3ccccc3n(Cc3cccc(Cl)c3)c12.
What is the InChIKey of 5-[9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indol-3-yl]-1,3-oxazole?
The InChIKey is UVSMNZFNYVADHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O/c1-14-22-18(10-19(25-14)21-11-24-13-27-21)17-7-2-3-8-20(17)26(22)12-15-5-4-6-16(23)9-15/h2-11,13H,12H2,1H3.
What are the key properties of 5-[9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indol-3-yl]-1,3-oxazole?
5-[9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indol-3-yl]-1,3-oxazole has a molecular weight of 373.84 g/mol, XLogP of 5.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-[(3-chlorophenyl)methyl]-1-methylpyrido[3,4-b]indol-3-yl]-1,3-oxazole is sourced from PubChem (CID 169225785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).