methyl 4-[(1R)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]benzoate

C28H26N2O6 — CID 99987308

About methyl 4-[(1R)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]benzoate

methyl 4-[(1R)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]benzoate (PubChem CID 99987308) has the molecular formula C28H26N2O6 and a molecular weight of 486.52 g/mol. Its IUPAC name is methyl 4-[(1R)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(1R)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]benzoate
• PubChem CID: 99987308
• Molecular Formula: C28H26N2O6
• Molecular Weight: 486.52 g/mol
• Exact Mass: 486.18
• IUPAC Name: methyl 4-[(1R)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]benzoate
• SMILES: COC(=O)c1ccc([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2oc(C)cc(=O)c2O)cc1
• InChI: InChI=1S/C28H26N2O6/c1-16-13-24(31)26(33)27(36-16)21(17-7-9-18(10-8-17)28(34)35-2)14-25(32)30-12-11-20-19-5-3-4-6-22(19)29-23(20)15-30/h3-10,13,21,29,33H,11-12,14-15H2,1-2H3/t21-/m1/s1
• InChIKey: XDMHCSJKOJTOJL-OAQYLSRUSA-N
• XLogP: 4.03
• TPSA: 112.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.52
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]benzoate?

The IUPAC name of methyl 4-[(1R)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]benzoate (CID 99987308) is methyl 4-[(1R)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]benzoate.

What is the SMILES notation for methyl 4-[(1R)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]benzoate?

The canonical SMILES for methyl 4-[(1R)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]benzoate is COC(=O)c1ccc([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2oc(C)cc(=O)c2O)cc1.

What is the InChIKey of methyl 4-[(1R)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]benzoate?

The InChIKey is XDMHCSJKOJTOJL-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H26N2O6/c1-16-13-24(31)26(33)27(36-16)21(17-7-9-18(10-8-17)28(34)35-2)14-25(32)30-12-11-20-19-5-3-4-6-22(19)29-23(20)15-30/h3-10,13,21,29,33H,11-12,14-15H2,1-2H3/t21-/m1/s1.

What are the key properties of methyl 4-[(1R)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]benzoate?

methyl 4-[(1R)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]benzoate has a molecular weight of 486.52 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(1R)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]benzoate is sourced from PubChem (CID 99987308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).