2-[(3aR,8bS)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]acetic acid

C25H22N4O5 — CID 158839988

IUPAC2-[(3aR,8bS)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]acetic acid
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3C[C@@H]3CC(=O)N(CC(=O)O)[C@H]43)no2)cc1C#N
InChIInChI=1S/C25H22N4O5/c1-13(2)33-20-7-6-14(8-16(20)11-26)25-27-24(28-34-25)18-5-3-4-17-19(18)9-15-10-21(30)29(23(15)17)12-22(31)32/h3-8,13,15,23H,9-10,12H2,1-2H3,(H,31,32)/t15-,23+/m1/s1
InChIKeyZMVFOUVOEVMIAB-CMJOXMDJSA-N
MW458.47 g/mol
LogP3.59
Rot. Bonds6

About 2-[(3aR,8bS)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]acetic acid

2-[(3aR,8bS)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]acetic acid (PubChem CID 158839988) has the molecular formula C25H22N4O5 and a molecular weight of 458.47 g/mol. Its IUPAC name is 2-[(3aR,8bS)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3aR,8bS)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]acetic acid
PubChem CID158839988
Molecular FormulaC25H22N4O5
Molecular Weight458.47 g/mol
Exact Mass458.16
IUPAC Name2-[(3aR,8bS)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]acetic acid
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3C[C@@H]3CC(=O)N(CC(=O)O)[C@H]43)no2)cc1C#N
InChIInChI=1S/C25H22N4O5/c1-13(2)33-20-7-6-14(8-16(20)11-26)25-27-24(28-34-25)18-5-3-4-17-19(18)9-15-10-21(30)29(23(15)17)12-22(31)32/h3-8,13,15,23H,9-10,12H2,1-2H3,(H,31,32)/t15-,23+/m1/s1
InChIKeyZMVFOUVOEVMIAB-CMJOXMDJSA-N
XLogP3.59
TPSA129.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(3aR,8bS)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,8bS)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]acetic acid?
The IUPAC name of 2-[(3aR,8bS)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]acetic acid (CID 158839988) is 2-[(3aR,8bS)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[(3aR,8bS)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[(3aR,8bS)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]acetic acid is CC(C)Oc1ccc(-c2nc(-c3cccc4c3C[C@@H]3CC(=O)N(CC(=O)O)[C@H]43)no2)cc1C#N.
What is the InChIKey of 2-[(3aR,8bS)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]acetic acid?
The InChIKey is ZMVFOUVOEVMIAB-CMJOXMDJSA-N. The full InChI is InChI=1S/C25H22N4O5/c1-13(2)33-20-7-6-14(8-16(20)11-26)25-27-24(28-34-25)18-5-3-4-17-19(18)9-15-10-21(30)29(23(15)17)12-22(31)32/h3-8,13,15,23H,9-10,12H2,1-2H3,(H,31,32)/t15-,23+/m1/s1.
What are the key properties of 2-[(3aR,8bS)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]acetic acid?
2-[(3aR,8bS)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]acetic acid has a molecular weight of 458.47 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,8bS)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-1-yl]acetic acid is sourced from PubChem (CID 158839988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).