(3aS,8bR)-5-[5-(4-cyclopropyloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one

C24H23N3O4 — CID 145445675

IUPAC(3aS,8bR)-5-[5-(4-cyclopropyloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
SMILESO=C1C[C@@H]2Cc3c(-c4noc(-c5ccc(OC6CC6)cc5)n4)cccc3[C@@H]2N1CCO
InChIInChI=1S/C24H23N3O4/c28-11-10-27-21(29)13-15-12-20-18(22(15)27)2-1-3-19(20)23-25-24(31-26-23)14-4-6-16(7-5-14)30-17-8-9-17/h1-7,15,17,22,28H,8-13H2/t15-,22+/m0/s1
InChIKeySVRIRMKEJDGEFV-OYHNWAKOSA-N
MW417.47 g/mol
LogP3.38
Rot. Bonds6

About (3aS,8bR)-5-[5-(4-cyclopropyloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one

(3aS,8bR)-5-[5-(4-cyclopropyloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one (PubChem CID 145445675) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is (3aS,8bR)-5-[5-(4-cyclopropyloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one.

Molecular Properties

Compound Name(3aS,8bR)-5-[5-(4-cyclopropyloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
PubChem CID145445675
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name(3aS,8bR)-5-[5-(4-cyclopropyloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
SMILESO=C1C[C@@H]2Cc3c(-c4noc(-c5ccc(OC6CC6)cc5)n4)cccc3[C@@H]2N1CCO
InChIInChI=1S/C24H23N3O4/c28-11-10-27-21(29)13-15-12-20-18(22(15)27)2-1-3-19(20)23-25-24(31-26-23)14-4-6-16(7-5-14)30-17-8-9-17/h1-7,15,17,22,28H,8-13H2/t15-,22+/m0/s1
InChIKeySVRIRMKEJDGEFV-OYHNWAKOSA-N
XLogP3.38
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3aS,8bR)-5-[5-(4-cyclopropyloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one?
The IUPAC name of (3aS,8bR)-5-[5-(4-cyclopropyloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one (CID 145445675) is (3aS,8bR)-5-[5-(4-cyclopropyloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one.
What is the SMILES notation for (3aS,8bR)-5-[5-(4-cyclopropyloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one?
The canonical SMILES for (3aS,8bR)-5-[5-(4-cyclopropyloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one is O=C1C[C@@H]2Cc3c(-c4noc(-c5ccc(OC6CC6)cc5)n4)cccc3[C@@H]2N1CCO.
What is the InChIKey of (3aS,8bR)-5-[5-(4-cyclopropyloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one?
The InChIKey is SVRIRMKEJDGEFV-OYHNWAKOSA-N. The full InChI is InChI=1S/C24H23N3O4/c28-11-10-27-21(29)13-15-12-20-18(22(15)27)2-1-3-19(20)23-25-24(31-26-23)14-4-6-16(7-5-14)30-17-8-9-17/h1-7,15,17,22,28H,8-13H2/t15-,22+/m0/s1.
What are the key properties of (3aS,8bR)-5-[5-(4-cyclopropyloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one?
(3aS,8bR)-5-[5-(4-cyclopropyloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one has a molecular weight of 417.47 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bR)-5-[5-(4-cyclopropyloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(2-hydroxyethyl)-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one is sourced from PubChem (CID 145445675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).