4-methyl-1,3-benzoxazole;7-methyl-3H-indole;4-methyl-1H-isoindole

C26H25N3O — CID 123698298

IUPAC4-methyl-1,3-benzoxazole;7-methyl-3H-indole;4-methyl-1H-isoindole
SMILESCc1cccc2c1C=NC2.Cc1cccc2c1N=CC2.Cc1cccc2ocnc12
InChIInChI=1S/2C9H9N.C8H7NO/c1-7-3-2-4-8-5-10-6-9(7)8;1-7-3-2-4-8-5-6-10-9(7)8;1-6-3-2-4-7-8(6)9-5-10-7/h2*2-4,6H,5H2,1H3;2-5H,1H3
InChIKeyORGFELFETCIBDO-UHFFFAOYSA-N
MW395.51 g/mol
LogP6.32
Rot. Bonds

About 4-methyl-1,3-benzoxazole;7-methyl-3H-indole;4-methyl-1H-isoindole

4-methyl-1,3-benzoxazole;7-methyl-3H-indole;4-methyl-1H-isoindole (PubChem CID 123698298) has the molecular formula C26H25N3O and a molecular weight of 395.51 g/mol. Its IUPAC name is 4-methyl-1,3-benzoxazole;7-methyl-3H-indole;4-methyl-1H-isoindole.

Molecular Properties

Compound Name4-methyl-1,3-benzoxazole;7-methyl-3H-indole;4-methyl-1H-isoindole
PubChem CID123698298
Molecular FormulaC26H25N3O
Molecular Weight395.51 g/mol
Exact Mass395.20
IUPAC Name4-methyl-1,3-benzoxazole;7-methyl-3H-indole;4-methyl-1H-isoindole
SMILESCc1cccc2c1C=NC2.Cc1cccc2c1N=CC2.Cc1cccc2ocnc12
InChIInChI=1S/2C9H9N.C8H7NO/c1-7-3-2-4-8-5-10-6-9(7)8;1-7-3-2-4-8-5-6-10-9(7)8;1-6-3-2-4-7-8(6)9-5-10-7/h2*2-4,6H,5H2,1H3;2-5H,1H3
InChIKeyORGFELFETCIBDO-UHFFFAOYSA-N
XLogP6.32
TPSA50.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.51
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,3-benzoxazole;7-methyl-3H-indole;4-methyl-1H-isoindole?
The IUPAC name of 4-methyl-1,3-benzoxazole;7-methyl-3H-indole;4-methyl-1H-isoindole (CID 123698298) is 4-methyl-1,3-benzoxazole;7-methyl-3H-indole;4-methyl-1H-isoindole.
What is the SMILES notation for 4-methyl-1,3-benzoxazole;7-methyl-3H-indole;4-methyl-1H-isoindole?
The canonical SMILES for 4-methyl-1,3-benzoxazole;7-methyl-3H-indole;4-methyl-1H-isoindole is Cc1cccc2c1C=NC2.Cc1cccc2c1N=CC2.Cc1cccc2ocnc12.
What is the InChIKey of 4-methyl-1,3-benzoxazole;7-methyl-3H-indole;4-methyl-1H-isoindole?
The InChIKey is ORGFELFETCIBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H9N.C8H7NO/c1-7-3-2-4-8-5-10-6-9(7)8;1-7-3-2-4-8-5-6-10-9(7)8;1-6-3-2-4-7-8(6)9-5-10-7/h2*2-4,6H,5H2,1H3;2-5H,1H3.
What are the key properties of 4-methyl-1,3-benzoxazole;7-methyl-3H-indole;4-methyl-1H-isoindole?
4-methyl-1,3-benzoxazole;7-methyl-3H-indole;4-methyl-1H-isoindole has a molecular weight of 395.51 g/mol, XLogP of 6.32, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,3-benzoxazole;7-methyl-3H-indole;4-methyl-1H-isoindole is sourced from PubChem (CID 123698298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).