2-[2-[4'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetonitrile

C26H19N3O4 — CID 44667073

IUPAC2-[2-[4'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetonitrile
SMILESCc1ccc(C(=O)C2C(c3ccccc3OCC#N)=NOC23C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C26H19N3O4/c1-16-10-12-17(13-11-16)24(30)22-23(18-6-2-5-9-21(18)32-15-14-27)29-33-26(22)19-7-3-4-8-20(19)28-25(26)31/h2-13,22H,15H2,1H3,(H,28,31)
InChIKeyYATTZYRYRHPMLV-UHFFFAOYSA-N
MW437.46 g/mol
LogP3.98
Rot. Bonds5

About 2-[2-[4'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetonitrile

2-[2-[4'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetonitrile (PubChem CID 44667073) has the molecular formula C26H19N3O4 and a molecular weight of 437.46 g/mol. Its IUPAC name is 2-[2-[4'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[4'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetonitrile
PubChem CID44667073
Molecular FormulaC26H19N3O4
Molecular Weight437.46 g/mol
Exact Mass437.14
IUPAC Name2-[2-[4'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetonitrile
SMILESCc1ccc(C(=O)C2C(c3ccccc3OCC#N)=NOC23C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C26H19N3O4/c1-16-10-12-17(13-11-16)24(30)22-23(18-6-2-5-9-21(18)32-15-14-27)29-33-26(22)19-7-3-4-8-20(19)28-25(26)31/h2-13,22H,15H2,1H3,(H,28,31)
InChIKeyYATTZYRYRHPMLV-UHFFFAOYSA-N
XLogP3.98
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-[4'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetonitrile (CID 44667073) is 2-[2-[4'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[4'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-[4'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetonitrile is Cc1ccc(C(=O)C2C(c3ccccc3OCC#N)=NOC23C(=O)Nc2ccccc23)cc1.
What is the InChIKey of 2-[2-[4'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetonitrile?
The InChIKey is YATTZYRYRHPMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O4/c1-16-10-12-17(13-11-16)24(30)22-23(18-6-2-5-9-21(18)32-15-14-27)29-33-26(22)19-7-3-4-8-20(19)28-25(26)31/h2-13,22H,15H2,1H3,(H,28,31).
What are the key properties of 2-[2-[4'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetonitrile?
2-[2-[4'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetonitrile has a molecular weight of 437.46 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetonitrile is sourced from PubChem (CID 44667073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).