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

C24H25N3O4 — CID 145445541

IUPAC(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(2-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
SMILESCC(C)Oc1ccccc1-c1nc(-c2cccc3c2C[C@@H]2CC(=O)N(CCO)[C@H]32)no1
InChIInChI=1S/C24H25N3O4/c1-14(2)30-20-9-4-3-6-18(20)24-25-23(26-31-24)17-8-5-7-16-19(17)12-15-13-21(29)27(10-11-28)22(15)16/h3-9,14-15,22,28H,10-13H2,1-2H3/t15-,22+/m1/s1
InChIKeyRZPNGXHXMAFYFC-QRQCRPRQSA-N
MW419.48 g/mol
LogP3.63
Rot. Bonds6

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

(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(2-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one (PubChem CID 145445541) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is (3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(2-propan-2-yloxyphenyl)-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-(2-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
PubChem CID145445541
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(2-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
SMILESCC(C)Oc1ccccc1-c1nc(-c2cccc3c2C[C@@H]2CC(=O)N(CCO)[C@H]32)no1
InChIInChI=1S/C24H25N3O4/c1-14(2)30-20-9-4-3-6-18(20)24-25-23(26-31-24)17-8-5-7-16-19(17)12-15-13-21(29)27(10-11-28)22(15)16/h3-9,14-15,22,28H,10-13H2,1-2H3/t15-,22+/m1/s1
InChIKeyRZPNGXHXMAFYFC-QRQCRPRQSA-N
XLogP3.63
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(2-propan-2-yloxyphenyl)-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-(2-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one (CID 145445541) is (3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(2-propan-2-yloxyphenyl)-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-(2-propan-2-yloxyphenyl)-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-(2-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one is CC(C)Oc1ccccc1-c1nc(-c2cccc3c2C[C@@H]2CC(=O)N(CCO)[C@H]32)no1.
What is the InChIKey of (3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(2-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one?
The InChIKey is RZPNGXHXMAFYFC-QRQCRPRQSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-14(2)30-20-9-4-3-6-18(20)24-25-23(26-31-24)17-8-5-7-16-19(17)12-15-13-21(29)27(10-11-28)22(15)16/h3-9,14-15,22,28H,10-13H2,1-2H3/t15-,22+/m1/s1.
What are the key properties of (3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(2-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one?
(3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(2-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one has a molecular weight of 419.48 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bS)-1-(2-hydroxyethyl)-5-[5-(2-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one is sourced from PubChem (CID 145445541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).