(3R,3'S,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-1-[(4-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one

C25H27IN4O3 — CID 23874587

About (3R,3'S,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-1-[(4-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one

(3R,3'S,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-1-[(4-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one (PubChem CID 23874587) has the molecular formula C25H27IN4O3 and a molecular weight of 558.42 g/mol. Its IUPAC name is (3R,3'S,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-1-[(4-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3R,3'S,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-1-[(4-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23874587
• Molecular Formula: C25H27IN4O3
• Molecular Weight: 558.42 g/mol
• Exact Mass: 558.11
• IUPAC Name: (3R,3'S,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-1-[(4-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one
• SMILES: C[C@H]1C[C@@H](CCn2cc(CCO)nn2)O[C@]12C(=O)N(Cc1ccc(I)cc1)c1ccccc12
• InChI: InChI=1S/C25H27IN4O3/c1-17-14-21(10-12-29-16-20(11-13-31)27-28-29)33-25(17)22-4-2-3-5-23(22)30(24(25)32)15-18-6-8-19(26)9-7-18/h2-9,16-17,21,31H,10-15H2,1H3/t17-,21+,25+/m0/s1
• InChIKey: YZCZFYQMRHTIPX-SMTRDTIPSA-N
• XLogP: 3.67
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.42
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,3'S,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-1-[(4-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3R,3'S,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-1-[(4-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one (CID 23874587) is (3R,3'S,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-1-[(4-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one.

What is the SMILES notation for (3R,3'S,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-1-[(4-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one?

The canonical SMILES for (3R,3'S,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-1-[(4-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one is C[C@H]1C[C@@H](CCn2cc(CCO)nn2)O[C@]12C(=O)N(Cc1ccc(I)cc1)c1ccccc12.

What is the InChIKey of (3R,3'S,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-1-[(4-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one?

The InChIKey is YZCZFYQMRHTIPX-SMTRDTIPSA-N. The full InChI is InChI=1S/C25H27IN4O3/c1-17-14-21(10-12-29-16-20(11-13-31)27-28-29)33-25(17)22-4-2-3-5-23(22)30(24(25)32)15-18-6-8-19(26)9-7-18/h2-9,16-17,21,31H,10-15H2,1H3/t17-,21+,25+/m0/s1.

What are the key properties of (3R,3'S,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-1-[(4-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one?

(3R,3'S,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-1-[(4-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one has a molecular weight of 558.42 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'S,5'S)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-1-[(4-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23874587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).