3-hydroxy-6-methyl-2-[(1R)-1-[4-(2-methylprop-2-enoxy)phenyl]-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]pyran-4-one

C30H30N2O5 — CID 99990111

About 3-hydroxy-6-methyl-2-[(1R)-1-[4-(2-methylprop-2-enoxy)phenyl]-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]pyran-4-one

3-hydroxy-6-methyl-2-[(1R)-1-[4-(2-methylprop-2-enoxy)phenyl]-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]pyran-4-one (PubChem CID 99990111) has the molecular formula C30H30N2O5 and a molecular weight of 498.58 g/mol. Its IUPAC name is 3-hydroxy-6-methyl-2-[(1R)-1-[4-(2-methylprop-2-enoxy)phenyl]-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]pyran-4-one.

Molecular Properties

• Compound Name: 3-hydroxy-6-methyl-2-[(1R)-1-[4-(2-methylprop-2-enoxy)phenyl]-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]pyran-4-one
• PubChem CID: 99990111
• Molecular Formula: C30H30N2O5
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.22
• IUPAC Name: 3-hydroxy-6-methyl-2-[(1R)-1-[4-(2-methylprop-2-enoxy)phenyl]-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]pyran-4-one
• SMILES: C=C(C)COc1ccc([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2oc(C)cc(=O)c2O)cc1
• InChI: InChI=1S/C30H30N2O5/c1-18(2)17-36-21-10-8-20(9-11-21)24(30-29(35)27(33)14-19(3)37-30)15-28(34)32-13-12-23-22-6-4-5-7-25(22)31-26(23)16-32/h4-11,14,24,31,35H,1,12-13,15-17H2,2-3H3/t24-/m1/s1
• InChIKey: RCVMSSWYJVTEKB-XMMPIXPASA-N
• XLogP: 5.20
• TPSA: 95.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-hydroxy-6-methyl-2-[(1R)-1-[4-(2-methylprop-2-enoxy)phenyl]-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]pyran-4-one (CID 99990111) is 3-hydroxy-6-methyl-2-[(1R)-1-[4-(2-methylprop-2-enoxy)phenyl]-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]pyran-4-one.

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

The canonical SMILES for 3-hydroxy-6-methyl-2-[(1R)-1-[4-(2-methylprop-2-enoxy)phenyl]-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]pyran-4-one is C=C(C)COc1ccc([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2oc(C)cc(=O)c2O)cc1.

What is the InChIKey of 3-hydroxy-6-methyl-2-[(1R)-1-[4-(2-methylprop-2-enoxy)phenyl]-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]pyran-4-one?

The InChIKey is RCVMSSWYJVTEKB-XMMPIXPASA-N. The full InChI is InChI=1S/C30H30N2O5/c1-18(2)17-36-21-10-8-20(9-11-21)24(30-29(35)27(33)14-19(3)37-30)15-28(34)32-13-12-23-22-6-4-5-7-25(22)31-26(23)16-32/h4-11,14,24,31,35H,1,12-13,15-17H2,2-3H3/t24-/m1/s1.

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

3-hydroxy-6-methyl-2-[(1R)-1-[4-(2-methylprop-2-enoxy)phenyl]-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]pyran-4-one has a molecular weight of 498.58 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-6-methyl-2-[(1R)-1-[4-(2-methylprop-2-enoxy)phenyl]-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]pyran-4-one is sourced from PubChem (CID 99990111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).