(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one

C88H78F6N12O16 — CID 163474419

IUPAC(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
SMILESCOc1ccc(-c2nc(-c3cccc4c3C[C@@H]3CC(=O)N(CCO)[C@H]43)no2)cc1.COc1ccc(-c2nc(-c3cccc4c3C[C@H]3CC(=O)N(CCO)[C@@H]43)no2)cc1.O=C1C[C@@H]2Cc3c(-c4noc(-c5ccc(OC(F)(F)F)cc5)n4)cccc3[C@@H]2N1CCO.O=C1C[C@H]2Cc3c(-c4noc(-c5ccc(OC(F)(F)F)cc5)n4)cccc3[C@H]2N1CCO
InChIInChI=1S/2C22H18F3N3O4.2C22H21N3O4/c2*23-22(24,25)31-14-6-4-12(5-7-14)21-26-20(27-32-21)16-3-1-2-15-17(16)10-13-11-18(30)28(8-9-29)19(13)15;2*1-28-15-7-5-13(6-8-15)22-23-21(24-29-22)17-4-2-3-16-18(17)11-14-12-19(27)25(9-10-26)20(14)16/h2*1-7,13,19,29H,8-11H2;2*2-8,14,20,26H,9-12H2,1H3/t2*13-,19+;2*14-,20+/m1010/s1
InChIKeyBZGCSJQUQIWPKW-DRHMJJEESA-N
MW1673.65 g/mol
LogP13.18
Rot. Bonds20

About (3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one

(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one (PubChem CID 163474419) has the molecular formula C88H78F6N12O16 and a molecular weight of 1673.65 g/mol. Its IUPAC name is (3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one.

Molecular Properties

Compound Name(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
PubChem CID163474419
Molecular FormulaC88H78F6N12O16
Molecular Weight1673.65 g/mol
Exact Mass1672.56
IUPAC Name(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
SMILESCOc1ccc(-c2nc(-c3cccc4c3C[C@@H]3CC(=O)N(CCO)[C@H]43)no2)cc1.COc1ccc(-c2nc(-c3cccc4c3C[C@H]3CC(=O)N(CCO)[C@@H]43)no2)cc1.O=C1C[C@@H]2Cc3c(-c4noc(-c5ccc(OC(F)(F)F)cc5)n4)cccc3[C@@H]2N1CCO.O=C1C[C@H]2Cc3c(-c4noc(-c5ccc(OC(F)(F)F)cc5)n4)cccc3[C@H]2N1CCO
InChIInChI=1S/2C22H18F3N3O4.2C22H21N3O4/c2*23-22(24,25)31-14-6-4-12(5-7-14)21-26-20(27-32-21)16-3-1-2-15-17(16)10-13-11-18(30)28(8-9-29)19(13)15;2*1-28-15-7-5-13(6-8-15)22-23-21(24-29-22)17-4-2-3-16-18(17)11-14-12-19(27)25(9-10-26)20(14)16/h2*1-7,13,19,29H,8-11H2;2*2-8,14,20,26H,9-12H2,1H3/t2*13-,19+;2*14-,20+/m1010/s1
InChIKeyBZGCSJQUQIWPKW-DRHMJJEESA-N
XLogP13.18
TPSA354.76 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds20
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001673.65
LogP ≤ 513.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Analyze (3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one?
The IUPAC name of (3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one (CID 163474419) is (3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one.
What is the SMILES notation for (3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one?
The canonical SMILES for (3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one is COc1ccc(-c2nc(-c3cccc4c3C[C@@H]3CC(=O)N(CCO)[C@H]43)no2)cc1.COc1ccc(-c2nc(-c3cccc4c3C[C@H]3CC(=O)N(CCO)[C@@H]43)no2)cc1.O=C1C[C@@H]2Cc3c(-c4noc(-c5ccc(OC(F)(F)F)cc5)n4)cccc3[C@@H]2N1CCO.O=C1C[C@H]2Cc3c(-c4noc(-c5ccc(OC(F)(F)F)cc5)n4)cccc3[C@H]2N1CCO.
What is the InChIKey of (3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one?
The InChIKey is BZGCSJQUQIWPKW-DRHMJJEESA-N. The full InChI is InChI=1S/2C22H18F3N3O4.2C22H21N3O4/c2*23-22(24,25)31-14-6-4-12(5-7-14)21-26-20(27-32-21)16-3-1-2-15-17(16)10-13-11-18(30)28(8-9-29)19(13)15;2*1-28-15-7-5-13(6-8-15)22-23-21(24-29-22)17-4-2-3-16-18(17)11-14-12-19(27)25(9-10-26)20(14)16/h2*1-7,13,19,29H,8-11H2;2*2-8,14,20,26H,9-12H2,1H3/t2*13-,19+;2*14-,20+/m1010/s1.
What are the key properties of (3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one?
(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one has a molecular weight of 1673.65 g/mol, XLogP of 13.18, 20 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one;(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one is sourced from PubChem (CID 163474419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).