5-(1-methylindol-5-yl)-2-(4-phenylpiperazin-1-yl)-1,3-benzoxazole

C26H24N4O — CID 68656913

IUPAC5-(1-methylindol-5-yl)-2-(4-phenylpiperazin-1-yl)-1,3-benzoxazole
SMILESCn1ccc2cc(-c3ccc4oc(N5CCN(c6ccccc6)CC5)nc4c3)ccc21
InChIInChI=1S/C26H24N4O/c1-28-12-11-21-17-19(7-9-24(21)28)20-8-10-25-23(18-20)27-26(31-25)30-15-13-29(14-16-30)22-5-3-2-4-6-22/h2-12,17-18H,13-16H2,1H3
InChIKeyVJHKBYWIHDBIIU-UHFFFAOYSA-N
MW408.51 g/mol
LogP5.31
Rot. Bonds3

About 5-(1-methylindol-5-yl)-2-(4-phenylpiperazin-1-yl)-1,3-benzoxazole

5-(1-methylindol-5-yl)-2-(4-phenylpiperazin-1-yl)-1,3-benzoxazole (PubChem CID 68656913) has the molecular formula C26H24N4O and a molecular weight of 408.51 g/mol. Its IUPAC name is 5-(1-methylindol-5-yl)-2-(4-phenylpiperazin-1-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-(1-methylindol-5-yl)-2-(4-phenylpiperazin-1-yl)-1,3-benzoxazole
PubChem CID68656913
Molecular FormulaC26H24N4O
Molecular Weight408.51 g/mol
Exact Mass408.20
IUPAC Name5-(1-methylindol-5-yl)-2-(4-phenylpiperazin-1-yl)-1,3-benzoxazole
SMILESCn1ccc2cc(-c3ccc4oc(N5CCN(c6ccccc6)CC5)nc4c3)ccc21
InChIInChI=1S/C26H24N4O/c1-28-12-11-21-17-19(7-9-24(21)28)20-8-10-25-23(18-20)27-26(31-25)30-15-13-29(14-16-30)22-5-3-2-4-6-22/h2-12,17-18H,13-16H2,1H3
InChIKeyVJHKBYWIHDBIIU-UHFFFAOYSA-N
XLogP5.31
TPSA37.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.51
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methylindol-5-yl)-2-(4-phenylpiperazin-1-yl)-1,3-benzoxazole?
The IUPAC name of 5-(1-methylindol-5-yl)-2-(4-phenylpiperazin-1-yl)-1,3-benzoxazole (CID 68656913) is 5-(1-methylindol-5-yl)-2-(4-phenylpiperazin-1-yl)-1,3-benzoxazole.
What is the SMILES notation for 5-(1-methylindol-5-yl)-2-(4-phenylpiperazin-1-yl)-1,3-benzoxazole?
The canonical SMILES for 5-(1-methylindol-5-yl)-2-(4-phenylpiperazin-1-yl)-1,3-benzoxazole is Cn1ccc2cc(-c3ccc4oc(N5CCN(c6ccccc6)CC5)nc4c3)ccc21.
What is the InChIKey of 5-(1-methylindol-5-yl)-2-(4-phenylpiperazin-1-yl)-1,3-benzoxazole?
The InChIKey is VJHKBYWIHDBIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O/c1-28-12-11-21-17-19(7-9-24(21)28)20-8-10-25-23(18-20)27-26(31-25)30-15-13-29(14-16-30)22-5-3-2-4-6-22/h2-12,17-18H,13-16H2,1H3.
What are the key properties of 5-(1-methylindol-5-yl)-2-(4-phenylpiperazin-1-yl)-1,3-benzoxazole?
5-(1-methylindol-5-yl)-2-(4-phenylpiperazin-1-yl)-1,3-benzoxazole has a molecular weight of 408.51 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylindol-5-yl)-2-(4-phenylpiperazin-1-yl)-1,3-benzoxazole is sourced from PubChem (CID 68656913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).