(3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-(1H-indol-3-ylmethyl)pyrrolidin-3-ol

C21H20N5O4- — CID 163144954

About (3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-(1H-indol-3-ylmethyl)pyrrolidin-3-ol

(3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-(1H-indol-3-ylmethyl)pyrrolidin-3-ol (PubChem CID 163144954) has the molecular formula C21H20N5O4- and a molecular weight of 406.42 g/mol. Its IUPAC name is (3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-(1H-indol-3-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

• Compound Name: (3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-(1H-indol-3-ylmethyl)pyrrolidin-3-ol
• PubChem CID: 163144954
• Molecular Formula: C21H20N5O4-
• Molecular Weight: 406.42 g/mol
• Exact Mass: 406.15
• IUPAC Name: (3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-(1H-indol-3-ylmethyl)pyrrolidin-3-ol
• SMILES: [O-]N(O)c1cccc(-c2noc([C@@H]3C[C@@H](O)CN3Cc3c[nH]c4ccccc34)n2)c1
• InChI: InChI=1S/C21H20N5O4/c27-16-9-19(25(12-16)11-14-10-22-18-7-2-1-6-17(14)18)21-23-20(24-30-21)13-4-3-5-15(8-13)26(28)29/h1-8,10,16,19,22,27-28H,9,11-12H2/q-1/t16-,19+/m1/s1
• InChIKey: UZKADBXNOPZPAQ-APWZRJJASA-N
• XLogP: 3.22
• TPSA: 124.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.42
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-(1H-indol-3-ylmethyl)pyrrolidin-3-ol?

The IUPAC name of (3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-(1H-indol-3-ylmethyl)pyrrolidin-3-ol (CID 163144954) is (3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-(1H-indol-3-ylmethyl)pyrrolidin-3-ol.

What is the SMILES notation for (3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-(1H-indol-3-ylmethyl)pyrrolidin-3-ol?

The canonical SMILES for (3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-(1H-indol-3-ylmethyl)pyrrolidin-3-ol is [O-]N(O)c1cccc(-c2noc([C@@H]3C[C@@H](O)CN3Cc3c[nH]c4ccccc34)n2)c1.

What is the InChIKey of (3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-(1H-indol-3-ylmethyl)pyrrolidin-3-ol?

The InChIKey is UZKADBXNOPZPAQ-APWZRJJASA-N. The full InChI is InChI=1S/C21H20N5O4/c27-16-9-19(25(12-16)11-14-10-22-18-7-2-1-6-17(14)18)21-23-20(24-30-21)13-4-3-5-15(8-13)26(28)29/h1-8,10,16,19,22,27-28H,9,11-12H2/q-1/t16-,19+/m1/s1.

What are the key properties of (3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-(1H-indol-3-ylmethyl)pyrrolidin-3-ol?

(3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-(1H-indol-3-ylmethyl)pyrrolidin-3-ol has a molecular weight of 406.42 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-(1H-indol-3-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 163144954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).