5-[5-[(3aR,8bS)-1-(2-hydroxyethyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,3,4-oxadiazol-2-yl]-2-propan-2-yloxybenzonitrile

C25H24N4O4 — CID 138703218

IUPAC5-[5-[(3aR,8bS)-1-(2-hydroxyethyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,3,4-oxadiazol-2-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2nnc(-c3cccc4c3C[C@@H]3CC(=O)N(CCO)[C@H]43)o2)cc1C#N
InChIInChI=1S/C25H24N4O4/c1-14(2)32-21-7-6-15(10-17(21)13-26)24-27-28-25(33-24)19-5-3-4-18-20(19)11-16-12-22(31)29(8-9-30)23(16)18/h3-7,10,14,16,23,30H,8-9,11-12H2,1-2H3/t16-,23+/m1/s1
InChIKeyZUBCJQRIOMTHDP-MWTRTKDXSA-N
MW444.49 g/mol
LogP3.50
Rot. Bonds6

About 5-[5-[(3aR,8bS)-1-(2-hydroxyethyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,3,4-oxadiazol-2-yl]-2-propan-2-yloxybenzonitrile

5-[5-[(3aR,8bS)-1-(2-hydroxyethyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,3,4-oxadiazol-2-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 138703218) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 5-[5-[(3aR,8bS)-1-(2-hydroxyethyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,3,4-oxadiazol-2-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-[5-[(3aR,8bS)-1-(2-hydroxyethyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,3,4-oxadiazol-2-yl]-2-propan-2-yloxybenzonitrile
PubChem CID138703218
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name5-[5-[(3aR,8bS)-1-(2-hydroxyethyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,3,4-oxadiazol-2-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2nnc(-c3cccc4c3C[C@@H]3CC(=O)N(CCO)[C@H]43)o2)cc1C#N
InChIInChI=1S/C25H24N4O4/c1-14(2)32-21-7-6-15(10-17(21)13-26)24-27-28-25(33-24)19-5-3-4-18-20(19)11-16-12-22(31)29(8-9-30)23(16)18/h3-7,10,14,16,23,30H,8-9,11-12H2,1-2H3/t16-,23+/m1/s1
InChIKeyZUBCJQRIOMTHDP-MWTRTKDXSA-N
XLogP3.50
TPSA112.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-[(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]propanoic acid
CID 145445673
5-[3-[(3aR,8bS)-1-(2,3-dihydroxypropyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 145445598
5-[5-(2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile
CID 158308239
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
2-[(3aS,8bR)-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]-N,N-dimethylacetamide
CID 145445696
ethyl 2-[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]acetate
CID 138703316
5-[5-[3-(difluoromethoxy)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
CID 138703229
(3aR,8bS)-5-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
CID 145445691
5-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
CID 138704985
2-[(3aS,8bR)-5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrol-1-yl]acetic acid
CID 145445665
5-[5-[2-[2-[1-(2-hydroxyethyl)-5-oxopyrrolidin-3-yl]ethyl]phenyl]-1,3-oxazol-2-yl]-2-propan-2-yloxybenzonitrile
CID 166736957
methyl 2-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrol-1-yl]acetate
CID 138705043

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3aR,8bS)-1-(2-hydroxyethyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,3,4-oxadiazol-2-yl]-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-[5-[(3aR,8bS)-1-(2-hydroxyethyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,3,4-oxadiazol-2-yl]-2-propan-2-yloxybenzonitrile (CID 138703218) is 5-[5-[(3aR,8bS)-1-(2-hydroxyethyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,3,4-oxadiazol-2-yl]-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 5-[5-[(3aR,8bS)-1-(2-hydroxyethyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,3,4-oxadiazol-2-yl]-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-[5-[(3aR,8bS)-1-(2-hydroxyethyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,3,4-oxadiazol-2-yl]-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(-c2nnc(-c3cccc4c3C[C@@H]3CC(=O)N(CCO)[C@H]43)o2)cc1C#N.
What is the InChIKey of 5-[5-[(3aR,8bS)-1-(2-hydroxyethyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,3,4-oxadiazol-2-yl]-2-propan-2-yloxybenzonitrile?
The InChIKey is ZUBCJQRIOMTHDP-MWTRTKDXSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-14(2)32-21-7-6-15(10-17(21)13-26)24-27-28-25(33-24)19-5-3-4-18-20(19)11-16-12-22(31)29(8-9-30)23(16)18/h3-7,10,14,16,23,30H,8-9,11-12H2,1-2H3/t16-,23+/m1/s1.
What are the key properties of 5-[5-[(3aR,8bS)-1-(2-hydroxyethyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,3,4-oxadiazol-2-yl]-2-propan-2-yloxybenzonitrile?
5-[5-[(3aR,8bS)-1-(2-hydroxyethyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,3,4-oxadiazol-2-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 444.49 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3aR,8bS)-1-(2-hydroxyethyl)-2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-5-yl]-1,3,4-oxadiazol-2-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 138703218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).