5-(3,4-diethoxyphenyl)-3-[1-[(3R)-3-methylpyrrolidin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazole

C26H31N3O3 — CID 71141972

About 5-(3,4-diethoxyphenyl)-3-[1-[(3R)-3-methylpyrrolidin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazole

5-(3,4-diethoxyphenyl)-3-[1-[(3R)-3-methylpyrrolidin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazole (PubChem CID 71141972) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is 5-(3,4-diethoxyphenyl)-3-[1-[(3R)-3-methylpyrrolidin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-(3,4-diethoxyphenyl)-3-[1-[(3R)-3-methylpyrrolidin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazole
• PubChem CID: 71141972
• Molecular Formula: C26H31N3O3
• Molecular Weight: 433.55 g/mol
• Exact Mass: 433.24
• IUPAC Name: 5-(3,4-diethoxyphenyl)-3-[1-[(3R)-3-methylpyrrolidin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazole
• SMILES: CCOc1ccc(-c2nc(-c3cccc4c3CCC4N3CC[C@@H](C)C3)no2)cc1OCC
• InChI: InChI=1S/C26H31N3O3/c1-4-30-23-12-9-18(15-24(23)31-5-2)26-27-25(28-32-26)21-8-6-7-20-19(21)10-11-22(20)29-14-13-17(3)16-29/h6-9,12,15,17,22H,4-5,10-11,13-14,16H2,1-3H3/t17-,22?/m1/s1
• InChIKey: NQHLTVHQGCBXAH-PLEWWHCXSA-N
• XLogP: 5.53
• TPSA: 60.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.55
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-diethoxyphenyl)-3-[1-[(3R)-3-methylpyrrolidin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazole?

The IUPAC name of 5-(3,4-diethoxyphenyl)-3-[1-[(3R)-3-methylpyrrolidin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazole (CID 71141972) is 5-(3,4-diethoxyphenyl)-3-[1-[(3R)-3-methylpyrrolidin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazole.

What is the SMILES notation for 5-(3,4-diethoxyphenyl)-3-[1-[(3R)-3-methylpyrrolidin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazole?

The canonical SMILES for 5-(3,4-diethoxyphenyl)-3-[1-[(3R)-3-methylpyrrolidin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazole is CCOc1ccc(-c2nc(-c3cccc4c3CCC4N3CC[C@@H](C)C3)no2)cc1OCC.

What is the InChIKey of 5-(3,4-diethoxyphenyl)-3-[1-[(3R)-3-methylpyrrolidin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazole?

The InChIKey is NQHLTVHQGCBXAH-PLEWWHCXSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-4-30-23-12-9-18(15-24(23)31-5-2)26-27-25(28-32-26)21-8-6-7-20-19(21)10-11-22(20)29-14-13-17(3)16-29/h6-9,12,15,17,22H,4-5,10-11,13-14,16H2,1-3H3/t17-,22?/m1/s1.

What are the key properties of 5-(3,4-diethoxyphenyl)-3-[1-[(3R)-3-methylpyrrolidin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazole?

5-(3,4-diethoxyphenyl)-3-[1-[(3R)-3-methylpyrrolidin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazole has a molecular weight of 433.55 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-diethoxyphenyl)-3-[1-[(3R)-3-methylpyrrolidin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 71141972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).