[(2R,3S)-2-benzoyloxy-1-methoxy-5-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1,4,5-trioxopentan-3-yl] benzoate

C32H28N2O8 — CID 101236954

About [(2R,3S)-2-benzoyloxy-1-methoxy-5-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1,4,5-trioxopentan-3-yl] benzoate

[(2R,3S)-2-benzoyloxy-1-methoxy-5-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1,4,5-trioxopentan-3-yl] benzoate (PubChem CID 101236954) has the molecular formula C32H28N2O8 and a molecular weight of 568.58 g/mol. Its IUPAC name is [(2R,3S)-2-benzoyloxy-1-methoxy-5-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1,4,5-trioxopentan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3S)-2-benzoyloxy-1-methoxy-5-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1,4,5-trioxopentan-3-yl] benzoate
• PubChem CID: 101236954
• Molecular Formula: C32H28N2O8
• Molecular Weight: 568.58 g/mol
• Exact Mass: 568.18
• IUPAC Name: [(2R,3S)-2-benzoyloxy-1-methoxy-5-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1,4,5-trioxopentan-3-yl] benzoate
• SMILES: COC(=O)[C@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)C(=O)C(=O)N1CCc2c([nH]c3ccccc23)[C@H]1C
• InChI: InChI=1S/C32H28N2O8/c1-19-25-23(22-15-9-10-16-24(22)33-25)17-18-34(19)29(36)26(35)27(41-30(37)20-11-5-3-6-12-20)28(32(39)40-2)42-31(38)21-13-7-4-8-14-21/h3-16,19,27-28,33H,17-18H2,1-2H3/t19-,27-,28-/m1/s1
• InChIKey: QYXVVOLKCKQCII-OYZWHMGFSA-N
• XLogP: 3.81
• TPSA: 132.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.58
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-benzoyloxy-1-methoxy-5-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1,4,5-trioxopentan-3-yl] benzoate?

The IUPAC name of [(2R,3S)-2-benzoyloxy-1-methoxy-5-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1,4,5-trioxopentan-3-yl] benzoate (CID 101236954) is [(2R,3S)-2-benzoyloxy-1-methoxy-5-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1,4,5-trioxopentan-3-yl] benzoate.

What is the SMILES notation for [(2R,3S)-2-benzoyloxy-1-methoxy-5-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1,4,5-trioxopentan-3-yl] benzoate?

The canonical SMILES for [(2R,3S)-2-benzoyloxy-1-methoxy-5-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1,4,5-trioxopentan-3-yl] benzoate is COC(=O)[C@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)C(=O)C(=O)N1CCc2c([nH]c3ccccc23)[C@H]1C.

What is the InChIKey of [(2R,3S)-2-benzoyloxy-1-methoxy-5-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1,4,5-trioxopentan-3-yl] benzoate?

The InChIKey is QYXVVOLKCKQCII-OYZWHMGFSA-N. The full InChI is InChI=1S/C32H28N2O8/c1-19-25-23(22-15-9-10-16-24(22)33-25)17-18-34(19)29(36)26(35)27(41-30(37)20-11-5-3-6-12-20)28(32(39)40-2)42-31(38)21-13-7-4-8-14-21/h3-16,19,27-28,33H,17-18H2,1-2H3/t19-,27-,28-/m1/s1.

What are the key properties of [(2R,3S)-2-benzoyloxy-1-methoxy-5-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1,4,5-trioxopentan-3-yl] benzoate?

[(2R,3S)-2-benzoyloxy-1-methoxy-5-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1,4,5-trioxopentan-3-yl] benzoate has a molecular weight of 568.58 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-2-benzoyloxy-1-methoxy-5-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1,4,5-trioxopentan-3-yl] benzoate is sourced from PubChem (CID 101236954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).