(3S,4'R,6'R)-6-chloro-6'-[5-ethynyl-2-[4-(2-hydroxyethoxy)phenoxy]phenyl]-4'-iodospiro[1H-indole-3,5'-piperidine]-2,2'-dione

C28H22ClIN2O5 — CID 88914368

About (3S,4'R,6'R)-6-chloro-6'-[5-ethynyl-2-[4-(2-hydroxyethoxy)phenoxy]phenyl]-4'-iodospiro[1H-indole-3,5'-piperidine]-2,2'-dione

(3S,4'R,6'R)-6-chloro-6'-[5-ethynyl-2-[4-(2-hydroxyethoxy)phenoxy]phenyl]-4'-iodospiro[1H-indole-3,5'-piperidine]-2,2'-dione (PubChem CID 88914368) has the molecular formula C28H22ClIN2O5 and a molecular weight of 628.85 g/mol. Its IUPAC name is (3S,4'R,6'R)-6-chloro-6'-[5-ethynyl-2-[4-(2-hydroxyethoxy)phenoxy]phenyl]-4'-iodospiro[1H-indole-3,5'-piperidine]-2,2'-dione.

Molecular Properties

• Compound Name: (3S,4'R,6'R)-6-chloro-6'-[5-ethynyl-2-[4-(2-hydroxyethoxy)phenoxy]phenyl]-4'-iodospiro[1H-indole-3,5'-piperidine]-2,2'-dione
• PubChem CID: 88914368
• Molecular Formula: C28H22ClIN2O5
• Molecular Weight: 628.85 g/mol
• Exact Mass: 628.03
• IUPAC Name: (3S,4'R,6'R)-6-chloro-6'-[5-ethynyl-2-[4-(2-hydroxyethoxy)phenoxy]phenyl]-4'-iodospiro[1H-indole-3,5'-piperidine]-2,2'-dione
• SMILES: C#Cc1ccc(Oc2ccc(OCCO)cc2)c([C@H]2NC(=O)C[C@@H](I)[C@]23C(=O)Nc2cc(Cl)ccc23)c1
• InChI: InChI=1S/C28H22ClIN2O5/c1-2-16-3-10-23(37-19-7-5-18(6-8-19)36-12-11-33)20(13-16)26-28(24(30)15-25(34)32-26)21-9-4-17(29)14-22(21)31-27(28)35/h1,3-10,13-14,24,26,33H,11-12,15H2,(H,31,35)(H,32,34)/t24-,26-,28+/m1/s1
• InChIKey: VYXJPTIPFKGSGF-INOCPDNRSA-N
• XLogP: 4.74
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.85
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4'R,6'R)-6-chloro-6'-[5-ethynyl-2-[4-(2-hydroxyethoxy)phenoxy]phenyl]-4'-iodospiro[1H-indole-3,5'-piperidine]-2,2'-dione?

The IUPAC name of (3S,4'R,6'R)-6-chloro-6'-[5-ethynyl-2-[4-(2-hydroxyethoxy)phenoxy]phenyl]-4'-iodospiro[1H-indole-3,5'-piperidine]-2,2'-dione (CID 88914368) is (3S,4'R,6'R)-6-chloro-6'-[5-ethynyl-2-[4-(2-hydroxyethoxy)phenoxy]phenyl]-4'-iodospiro[1H-indole-3,5'-piperidine]-2,2'-dione.

What is the SMILES notation for (3S,4'R,6'R)-6-chloro-6'-[5-ethynyl-2-[4-(2-hydroxyethoxy)phenoxy]phenyl]-4'-iodospiro[1H-indole-3,5'-piperidine]-2,2'-dione?

The canonical SMILES for (3S,4'R,6'R)-6-chloro-6'-[5-ethynyl-2-[4-(2-hydroxyethoxy)phenoxy]phenyl]-4'-iodospiro[1H-indole-3,5'-piperidine]-2,2'-dione is C#Cc1ccc(Oc2ccc(OCCO)cc2)c([C@H]2NC(=O)C[C@@H](I)[C@]23C(=O)Nc2cc(Cl)ccc23)c1.

What is the InChIKey of (3S,4'R,6'R)-6-chloro-6'-[5-ethynyl-2-[4-(2-hydroxyethoxy)phenoxy]phenyl]-4'-iodospiro[1H-indole-3,5'-piperidine]-2,2'-dione?

The InChIKey is VYXJPTIPFKGSGF-INOCPDNRSA-N. The full InChI is InChI=1S/C28H22ClIN2O5/c1-2-16-3-10-23(37-19-7-5-18(6-8-19)36-12-11-33)20(13-16)26-28(24(30)15-25(34)32-26)21-9-4-17(29)14-22(21)31-27(28)35/h1,3-10,13-14,24,26,33H,11-12,15H2,(H,31,35)(H,32,34)/t24-,26-,28+/m1/s1.

What are the key properties of (3S,4'R,6'R)-6-chloro-6'-[5-ethynyl-2-[4-(2-hydroxyethoxy)phenoxy]phenyl]-4'-iodospiro[1H-indole-3,5'-piperidine]-2,2'-dione?

(3S,4'R,6'R)-6-chloro-6'-[5-ethynyl-2-[4-(2-hydroxyethoxy)phenoxy]phenyl]-4'-iodospiro[1H-indole-3,5'-piperidine]-2,2'-dione has a molecular weight of 628.85 g/mol, XLogP of 4.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4'R,6'R)-6-chloro-6'-[5-ethynyl-2-[4-(2-hydroxyethoxy)phenoxy]phenyl]-4'-iodospiro[1H-indole-3,5'-piperidine]-2,2'-dione is sourced from PubChem (CID 88914368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).