3'-(2,4-dimethoxyphenyl)-4'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one

C23H18N2O5S — CID 4910532

IUPAC3'-(2,4-dimethoxyphenyl)-4'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
SMILESCOc1ccc(C2=NOC3(C(=O)Nc4ccccc43)C2C(=O)c2cccs2)c(OC)c1
InChIInChI=1S/C23H18N2O5S/c1-28-13-9-10-14(17(12-13)29-2)20-19(21(26)18-8-5-11-31-18)23(30-25-20)15-6-3-4-7-16(15)24-22(23)27/h3-12,19H,1-2H3,(H,24,27)
InChIKeyJHRHMQMLZZDALR-UHFFFAOYSA-N
MW434.47 g/mol
LogP3.85
Rot. Bonds5

About 3'-(2,4-dimethoxyphenyl)-4'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one

3'-(2,4-dimethoxyphenyl)-4'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one (PubChem CID 4910532) has the molecular formula C23H18N2O5S and a molecular weight of 434.47 g/mol. Its IUPAC name is 3'-(2,4-dimethoxyphenyl)-4'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one.

Molecular Properties

Compound Name3'-(2,4-dimethoxyphenyl)-4'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
PubChem CID4910532
Molecular FormulaC23H18N2O5S
Molecular Weight434.47 g/mol
Exact Mass434.09
IUPAC Name3'-(2,4-dimethoxyphenyl)-4'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
SMILESCOc1ccc(C2=NOC3(C(=O)Nc4ccccc43)C2C(=O)c2cccs2)c(OC)c1
InChIInChI=1S/C23H18N2O5S/c1-28-13-9-10-14(17(12-13)29-2)20-19(21(26)18-8-5-11-31-18)23(30-25-20)15-6-3-4-7-16(15)24-22(23)27/h3-12,19H,1-2H3,(H,24,27)
InChIKeyJHRHMQMLZZDALR-UHFFFAOYSA-N
XLogP3.85
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3'-(2,4-dimethoxyphenyl)-4'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one?
The IUPAC name of 3'-(2,4-dimethoxyphenyl)-4'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one (CID 4910532) is 3'-(2,4-dimethoxyphenyl)-4'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one.
What is the SMILES notation for 3'-(2,4-dimethoxyphenyl)-4'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one?
The canonical SMILES for 3'-(2,4-dimethoxyphenyl)-4'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one is COc1ccc(C2=NOC3(C(=O)Nc4ccccc43)C2C(=O)c2cccs2)c(OC)c1.
What is the InChIKey of 3'-(2,4-dimethoxyphenyl)-4'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one?
The InChIKey is JHRHMQMLZZDALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O5S/c1-28-13-9-10-14(17(12-13)29-2)20-19(21(26)18-8-5-11-31-18)23(30-25-20)15-6-3-4-7-16(15)24-22(23)27/h3-12,19H,1-2H3,(H,24,27).
What are the key properties of 3'-(2,4-dimethoxyphenyl)-4'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one?
3'-(2,4-dimethoxyphenyl)-4'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one has a molecular weight of 434.47 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-(2,4-dimethoxyphenyl)-4'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one is sourced from PubChem (CID 4910532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).