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

C29H29Cl2NO9 — CID 141233892

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

[(2R,3R,4S,5R)-6-[4-chloro-3-[(4-chlorophenyl)methyl]indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate (PubChem CID 141233892) has the molecular formula C29H29Cl2NO9 and a molecular weight of 610.48 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-6-[4-chloro-3-[(4-chlorophenyl)methyl]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-[4-chloro-3-[(4-chlorophenyl)methyl]indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate
• PubChem CID: 141233892
• Molecular Formula: C29H29Cl2NO9
• Molecular Weight: 610.48 g/mol
• Exact Mass: 609.15
• IUPAC Name: [(2R,3R,4S,5R)-6-[4-chloro-3-[(4-chlorophenyl)methyl]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(Cc3ccc(Cl)cc3)c3c(Cl)cccc32)[C@H](OC(=O)C[2H])[C@@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H]
• InChI: InChI=1S/C29H29Cl2NO9/c1-15(33)37-14-24-26(38-16(2)34)27(39-17(3)35)28(40-18(4)36)29(41-24)32-13-20(12-19-8-10-21(30)11-9-19)25-22(31)6-5-7-23(25)32/h5-11,13,24,26-29H,12,14H2,1-4H3/t24-,26-,27+,28-,29?/m1/s1/i1D,2D,3D,4D
• InChIKey: CJAIBRGILWXMSD-XKFITMCYSA-N
• XLogP: 4.79
• TPSA: 119.36 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.48
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-6-[4-chloro-3-[(4-chlorophenyl)methyl]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-[4-chloro-3-[(4-chlorophenyl)methyl]indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate (CID 141233892) is [(2R,3R,4S,5R)-6-[4-chloro-3-[(4-chlorophenyl)methyl]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-[4-chloro-3-[(4-chlorophenyl)methyl]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-[4-chloro-3-[(4-chlorophenyl)methyl]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(Cc3ccc(Cl)cc3)c3c(Cl)cccc32)[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-[4-chloro-3-[(4-chlorophenyl)methyl]indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate?

The InChIKey is CJAIBRGILWXMSD-XKFITMCYSA-N. The full InChI is InChI=1S/C29H29Cl2NO9/c1-15(33)37-14-24-26(38-16(2)34)27(39-17(3)35)28(40-18(4)36)29(41-24)32-13-20(12-19-8-10-21(30)11-9-19)25-22(31)6-5-7-23(25)32/h5-11,13,24,26-29H,12,14H2,1-4H3/t24-,26-,27+,28-,29?/m1/s1/i1D,2D,3D,4D.

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

[(2R,3R,4S,5R)-6-[4-chloro-3-[(4-chlorophenyl)methyl]indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate has a molecular weight of 610.48 g/mol, XLogP of 4.79, 12 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-[4-chloro-3-[(4-chlorophenyl)methyl]indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate is sourced from PubChem (CID 141233892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).