[(2R,3R,4S,5R)-6-[3-(2-chloro-4-iodophenyl)indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate

C28H27ClINO9 — CID 141147468

About [(2R,3R,4S,5R)-6-[3-(2-chloro-4-iodophenyl)indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate

[(2R,3R,4S,5R)-6-[3-(2-chloro-4-iodophenyl)indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate (PubChem CID 141147468) has the molecular formula C28H27ClINO9 and a molecular weight of 687.90 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-6-[3-(2-chloro-4-iodophenyl)indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-6-[3-(2-chloro-4-iodophenyl)indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate
• PubChem CID: 141147468
• Molecular Formula: C28H27ClINO9
• Molecular Weight: 687.90 g/mol
• Exact Mass: 687.07
• IUPAC Name: [(2R,3R,4S,5R)-6-[3-(2-chloro-4-iodophenyl)indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate
• SMILES: [2H]CC(=O)OC[C@H]1OC(n2cc(-c3ccc(I)cc3Cl)c3ccccc32)[C@H](OC(=O)C[2H])[C@@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H]
• InChI: InChI=1S/C28H27ClINO9/c1-14(32)36-13-24-25(37-15(2)33)26(38-16(3)34)27(39-17(4)35)28(40-24)31-12-21(20-7-5-6-8-23(20)31)19-10-9-18(30)11-22(19)29/h5-12,24-28H,13H2,1-4H3/t24-,25-,26+,27-,28?/m1/s1/i1D,2D,3D,4D
• InChIKey: COHGJPHRBULNBR-OFERWNNOSA-N
• XLogP: 4.82
• TPSA: 119.36 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.90
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-6-[3-(2-chloro-4-iodophenyl)indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate?

The IUPAC name of [(2R,3R,4S,5R)-6-[3-(2-chloro-4-iodophenyl)indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate (CID 141147468) is [(2R,3R,4S,5R)-6-[3-(2-chloro-4-iodophenyl)indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate.

What is the SMILES notation for [(2R,3R,4S,5R)-6-[3-(2-chloro-4-iodophenyl)indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate?

The canonical SMILES for [(2R,3R,4S,5R)-6-[3-(2-chloro-4-iodophenyl)indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate is [2H]CC(=O)OC[C@H]1OC(n2cc(-c3ccc(I)cc3Cl)c3ccccc32)[C@H](OC(=O)C[2H])[C@@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H].

What is the InChIKey of [(2R,3R,4S,5R)-6-[3-(2-chloro-4-iodophenyl)indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate?

The InChIKey is COHGJPHRBULNBR-OFERWNNOSA-N. The full InChI is InChI=1S/C28H27ClINO9/c1-14(32)36-13-24-25(37-15(2)33)26(38-16(3)34)27(39-17(4)35)28(40-24)31-12-21(20-7-5-6-8-23(20)31)19-10-9-18(30)11-22(19)29/h5-12,24-28H,13H2,1-4H3/t24-,25-,26+,27-,28?/m1/s1/i1D,2D,3D,4D.

What are the key properties of [(2R,3R,4S,5R)-6-[3-(2-chloro-4-iodophenyl)indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate?

[(2R,3R,4S,5R)-6-[3-(2-chloro-4-iodophenyl)indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate has a molecular weight of 687.90 g/mol, XLogP of 4.82, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-6-[3-(2-chloro-4-iodophenyl)indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate is sourced from PubChem (CID 141147468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).