bis(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);N'-hydroxy-2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide;2-propan-2-yloxybenzoic acid

C73H81N9O13 — CID 172944469

About bis(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);N'-hydroxy-2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide;2-propan-2-yloxybenzoic acid

bis(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);N'-hydroxy-2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide;2-propan-2-yloxybenzoic acid (PubChem CID 172944469) has the molecular formula C73H81N9O13 and a molecular weight of 1292.50 g/mol. Its IUPAC name is bis(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);N'-hydroxy-2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide;2-propan-2-yloxybenzoic acid.

Molecular Properties

• Compound Name: bis(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);N'-hydroxy-2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide;2-propan-2-yloxybenzoic acid
• PubChem CID: 172944469
• Molecular Formula: C73H81N9O13
• Molecular Weight: 1292.50 g/mol
• Exact Mass: 1291.60
• IUPAC Name: bis(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);N'-hydroxy-2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide;2-propan-2-yloxybenzoic acid
• SMILES: CC(C)Oc1ccccc1-c1nc(-c2cccc3c2CC2CC(=O)N(CCO)C32)no1.CC(C)Oc1ccccc1-c1nc(-c2cccc3c2CC2CC(=O)N(CCO)C32)no1.CC(C)Oc1ccccc1C(=O)O.CCCN1C(=O)CC2Cc3c(/C(N)=N/O)cccc3C21
• InChI: InChI=1S/2C24H25N3O4.C15H19N3O2.C10H12O3/c2*1-14(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;1-2-6-18-13(19)8-9-7-12-10(14(9)18)4-3-5-11(12)15(16)17-20;1-7(2)13-9-6-4-3-5-8(9)10(11)12/h2*3-9,14-15,22,28H,10-13H2,1-2H3;3-5,9,14,20H,2,6-8H2,1H3,(H2,16,17);3-7H,1-2H3,(H,11,12)
• InChIKey: GDXIJPXASMKARF-UHFFFAOYSA-N
• XLogP: 11.07
• TPSA: 302.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1292.50
LogP ≤ 5	11.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(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);N'-hydroxy-2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide;2-propan-2-yloxybenzoic acid?

The IUPAC name of bis(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);N'-hydroxy-2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide;2-propan-2-yloxybenzoic acid (CID 172944469) is bis(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);N'-hydroxy-2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide;2-propan-2-yloxybenzoic acid.

What is the SMILES notation for bis(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);N'-hydroxy-2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide;2-propan-2-yloxybenzoic acid?

The canonical SMILES for bis(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);N'-hydroxy-2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide;2-propan-2-yloxybenzoic acid is CC(C)Oc1ccccc1-c1nc(-c2cccc3c2CC2CC(=O)N(CCO)C32)no1.CC(C)Oc1ccccc1-c1nc(-c2cccc3c2CC2CC(=O)N(CCO)C32)no1.CC(C)Oc1ccccc1C(=O)O.CCCN1C(=O)CC2Cc3c(/C(N)=N/O)cccc3C21.

What is the InChIKey of bis(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);N'-hydroxy-2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide;2-propan-2-yloxybenzoic acid?

The InChIKey is GDXIJPXASMKARF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H25N3O4.C15H19N3O2.C10H12O3/c2*1-14(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;1-2-6-18-13(19)8-9-7-12-10(14(9)18)4-3-5-11(12)15(16)17-20;1-7(2)13-9-6-4-3-5-8(9)10(11)12/h2*3-9,14-15,22,28H,10-13H2,1-2H3;3-5,9,14,20H,2,6-8H2,1H3,(H2,16,17);3-7H,1-2H3,(H,11,12).

What are the key properties of bis(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);N'-hydroxy-2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide;2-propan-2-yloxybenzoic acid?

bis(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);N'-hydroxy-2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide;2-propan-2-yloxybenzoic acid has a molecular weight of 1292.50 g/mol, XLogP of 11.07, 18 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for bis(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);N'-hydroxy-2-oxo-1-propyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-5-carboximidamide;2-propan-2-yloxybenzoic acid is sourced from PubChem (CID 172944469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).