1H-indol-2-yl-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone

C20H21N7O2 — CID 99757684

About 1H-indol-2-yl-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone

1H-indol-2-yl-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone (PubChem CID 99757684) has the molecular formula C20H21N7O2 and a molecular weight of 391.44 g/mol. Its IUPAC name is 1H-indol-2-yl-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: 1H-indol-2-yl-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
• PubChem CID: 99757684
• Molecular Formula: C20H21N7O2
• Molecular Weight: 391.44 g/mol
• Exact Mass: 391.18
• IUPAC Name: 1H-indol-2-yl-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
• SMILES: CC(C)c1noc(-c2cn([C@H]3CCN(C(=O)c4cc5ccccc5[nH]4)C3)nn2)n1
• InChI: InChI=1S/C20H21N7O2/c1-12(2)18-22-19(29-24-18)17-11-27(25-23-17)14-7-8-26(10-14)20(28)16-9-13-5-3-4-6-15(13)21-16/h3-6,9,11-12,14,21H,7-8,10H2,1-2H3/t14-/m0/s1
• InChIKey: WYPGCWUEGUVXEG-AWEZNQCLSA-N
• XLogP: 3.02
• TPSA: 105.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.44
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1H-indol-2-yl-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone?

The IUPAC name of 1H-indol-2-yl-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone (CID 99757684) is 1H-indol-2-yl-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone.

What is the SMILES notation for 1H-indol-2-yl-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone?

The canonical SMILES for 1H-indol-2-yl-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone is CC(C)c1noc(-c2cn([C@H]3CCN(C(=O)c4cc5ccccc5[nH]4)C3)nn2)n1.

What is the InChIKey of 1H-indol-2-yl-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone?

The InChIKey is WYPGCWUEGUVXEG-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21N7O2/c1-12(2)18-22-19(29-24-18)17-11-27(25-23-17)14-7-8-26(10-14)20(28)16-9-13-5-3-4-6-15(13)21-16/h3-6,9,11-12,14,21H,7-8,10H2,1-2H3/t14-/m0/s1.

What are the key properties of 1H-indol-2-yl-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone?

1H-indol-2-yl-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone has a molecular weight of 391.44 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1H-indol-2-yl-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 99757684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).