4'-benzoyl-3'-(4-methoxyphenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one

C24H18N2O4 — CID 4870927

IUPAC4'-benzoyl-3'-(4-methoxyphenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
SMILESCOc1ccc(C2=NOC3(C(=O)Nc4ccccc43)C2C(=O)c2ccccc2)cc1
InChIInChI=1S/C24H18N2O4/c1-29-17-13-11-15(12-14-17)21-20(22(27)16-7-3-2-4-8-16)24(30-26-21)18-9-5-6-10-19(18)25-23(24)28/h2-14,20H,1H3,(H,25,28)
InChIKeyPZEORIFGPSWNIS-UHFFFAOYSA-N
MW398.42 g/mol
LogP3.78
Rot. Bonds4

About 4'-benzoyl-3'-(4-methoxyphenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one

4'-benzoyl-3'-(4-methoxyphenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one (PubChem CID 4870927) has the molecular formula C24H18N2O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is 4'-benzoyl-3'-(4-methoxyphenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one.

Molecular Properties

Compound Name4'-benzoyl-3'-(4-methoxyphenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
PubChem CID4870927
Molecular FormulaC24H18N2O4
Molecular Weight398.42 g/mol
Exact Mass398.13
IUPAC Name4'-benzoyl-3'-(4-methoxyphenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
SMILESCOc1ccc(C2=NOC3(C(=O)Nc4ccccc43)C2C(=O)c2ccccc2)cc1
InChIInChI=1S/C24H18N2O4/c1-29-17-13-11-15(12-14-17)21-20(22(27)16-7-3-2-4-8-16)24(30-26-21)18-9-5-6-10-19(18)25-23(24)28/h2-14,20H,1H3,(H,25,28)
InChIKeyPZEORIFGPSWNIS-UHFFFAOYSA-N
XLogP3.78
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4'-benzoyl-3'-(4-methoxyphenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one?
The IUPAC name of 4'-benzoyl-3'-(4-methoxyphenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one (CID 4870927) is 4'-benzoyl-3'-(4-methoxyphenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one.
What is the SMILES notation for 4'-benzoyl-3'-(4-methoxyphenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one?
The canonical SMILES for 4'-benzoyl-3'-(4-methoxyphenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one is COc1ccc(C2=NOC3(C(=O)Nc4ccccc43)C2C(=O)c2ccccc2)cc1.
What is the InChIKey of 4'-benzoyl-3'-(4-methoxyphenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one?
The InChIKey is PZEORIFGPSWNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O4/c1-29-17-13-11-15(12-14-17)21-20(22(27)16-7-3-2-4-8-16)24(30-26-21)18-9-5-6-10-19(18)25-23(24)28/h2-14,20H,1H3,(H,25,28).
What are the key properties of 4'-benzoyl-3'-(4-methoxyphenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one?
4'-benzoyl-3'-(4-methoxyphenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one has a molecular weight of 398.42 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-benzoyl-3'-(4-methoxyphenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one is sourced from PubChem (CID 4870927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).