2-benzyl-5-(1-methylindol-5-yl)-1,3-benzoxazole

C23H18N2O — CID 90668306

IUPAC2-benzyl-5-(1-methylindol-5-yl)-1,3-benzoxazole
SMILESCn1ccc2cc(-c3ccc4oc(Cc5ccccc5)nc4c3)ccc21
InChIInChI=1S/C23H18N2O/c1-25-12-11-19-14-17(7-9-21(19)25)18-8-10-22-20(15-18)24-23(26-22)13-16-5-3-2-4-6-16/h2-12,14-15H,13H2,1H3
InChIKeyDHQZJNHOPSHAGM-UHFFFAOYSA-N
MW338.41 g/mol
LogP5.58
Rot. Bonds3

About 2-benzyl-5-(1-methylindol-5-yl)-1,3-benzoxazole

2-benzyl-5-(1-methylindol-5-yl)-1,3-benzoxazole (PubChem CID 90668306) has the molecular formula C23H18N2O and a molecular weight of 338.41 g/mol. Its IUPAC name is 2-benzyl-5-(1-methylindol-5-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-benzyl-5-(1-methylindol-5-yl)-1,3-benzoxazole
PubChem CID90668306
Molecular FormulaC23H18N2O
Molecular Weight338.41 g/mol
Exact Mass338.14
IUPAC Name2-benzyl-5-(1-methylindol-5-yl)-1,3-benzoxazole
SMILESCn1ccc2cc(-c3ccc4oc(Cc5ccccc5)nc4c3)ccc21
InChIInChI=1S/C23H18N2O/c1-25-12-11-19-14-17(7-9-21(19)25)18-8-10-22-20(15-18)24-23(26-22)13-16-5-3-2-4-6-16/h2-12,14-15H,13H2,1H3
InChIKeyDHQZJNHOPSHAGM-UHFFFAOYSA-N
XLogP5.58
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.41
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-(1-methylindol-5-yl)-1,3-benzoxazole?
The IUPAC name of 2-benzyl-5-(1-methylindol-5-yl)-1,3-benzoxazole (CID 90668306) is 2-benzyl-5-(1-methylindol-5-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-benzyl-5-(1-methylindol-5-yl)-1,3-benzoxazole?
The canonical SMILES for 2-benzyl-5-(1-methylindol-5-yl)-1,3-benzoxazole is Cn1ccc2cc(-c3ccc4oc(Cc5ccccc5)nc4c3)ccc21.
What is the InChIKey of 2-benzyl-5-(1-methylindol-5-yl)-1,3-benzoxazole?
The InChIKey is DHQZJNHOPSHAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O/c1-25-12-11-19-14-17(7-9-21(19)25)18-8-10-22-20(15-18)24-23(26-22)13-16-5-3-2-4-6-16/h2-12,14-15H,13H2,1H3.
What are the key properties of 2-benzyl-5-(1-methylindol-5-yl)-1,3-benzoxazole?
2-benzyl-5-(1-methylindol-5-yl)-1,3-benzoxazole has a molecular weight of 338.41 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(1-methylindol-5-yl)-1,3-benzoxazole is sourced from PubChem (CID 90668306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).