2-(1,3-dihydroisoindol-2-yl)-5-(1-ethylindol-5-yl)-1,3-benzoxazole

C25H21N3O — CID 45109843

IUPAC2-(1,3-dihydroisoindol-2-yl)-5-(1-ethylindol-5-yl)-1,3-benzoxazole
SMILESCCn1ccc2cc(-c3ccc4oc(N5Cc6ccccc6C5)nc4c3)ccc21
InChIInChI=1S/C25H21N3O/c1-2-27-12-11-19-13-17(7-9-23(19)27)18-8-10-24-22(14-18)26-25(29-24)28-15-20-5-3-4-6-21(20)16-28/h3-14H,2,15-16H2,1H3
InChIKeyJRHOETSWOCHDIA-UHFFFAOYSA-N
MW379.46 g/mol
LogP5.99
Rot. Bonds3

About 2-(1,3-dihydroisoindol-2-yl)-5-(1-ethylindol-5-yl)-1,3-benzoxazole

2-(1,3-dihydroisoindol-2-yl)-5-(1-ethylindol-5-yl)-1,3-benzoxazole (PubChem CID 45109843) has the molecular formula C25H21N3O and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-(1,3-dihydroisoindol-2-yl)-5-(1-ethylindol-5-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(1,3-dihydroisoindol-2-yl)-5-(1-ethylindol-5-yl)-1,3-benzoxazole
PubChem CID45109843
Molecular FormulaC25H21N3O
Molecular Weight379.46 g/mol
Exact Mass379.17
IUPAC Name2-(1,3-dihydroisoindol-2-yl)-5-(1-ethylindol-5-yl)-1,3-benzoxazole
SMILESCCn1ccc2cc(-c3ccc4oc(N5Cc6ccccc6C5)nc4c3)ccc21
InChIInChI=1S/C25H21N3O/c1-2-27-12-11-19-13-17(7-9-23(19)27)18-8-10-24-22(14-18)26-25(29-24)28-15-20-5-3-4-6-21(20)16-28/h3-14H,2,15-16H2,1H3
InChIKeyJRHOETSWOCHDIA-UHFFFAOYSA-N
XLogP5.99
TPSA34.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.46
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroisoindol-2-yl)-5-(1-ethylindol-5-yl)-1,3-benzoxazole?
The IUPAC name of 2-(1,3-dihydroisoindol-2-yl)-5-(1-ethylindol-5-yl)-1,3-benzoxazole (CID 45109843) is 2-(1,3-dihydroisoindol-2-yl)-5-(1-ethylindol-5-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-(1,3-dihydroisoindol-2-yl)-5-(1-ethylindol-5-yl)-1,3-benzoxazole?
The canonical SMILES for 2-(1,3-dihydroisoindol-2-yl)-5-(1-ethylindol-5-yl)-1,3-benzoxazole is CCn1ccc2cc(-c3ccc4oc(N5Cc6ccccc6C5)nc4c3)ccc21.
What is the InChIKey of 2-(1,3-dihydroisoindol-2-yl)-5-(1-ethylindol-5-yl)-1,3-benzoxazole?
The InChIKey is JRHOETSWOCHDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O/c1-2-27-12-11-19-13-17(7-9-23(19)27)18-8-10-24-22(14-18)26-25(29-24)28-15-20-5-3-4-6-21(20)16-28/h3-14H,2,15-16H2,1H3.
What are the key properties of 2-(1,3-dihydroisoindol-2-yl)-5-(1-ethylindol-5-yl)-1,3-benzoxazole?
2-(1,3-dihydroisoindol-2-yl)-5-(1-ethylindol-5-yl)-1,3-benzoxazole has a molecular weight of 379.46 g/mol, XLogP of 5.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroisoindol-2-yl)-5-(1-ethylindol-5-yl)-1,3-benzoxazole is sourced from PubChem (CID 45109843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).