3-hydroxy-2-[(1S)-1-(2-methoxyphenyl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-6-methylpyran-4-one

C27H26N2O5 — CID 99994226

About 3-hydroxy-2-[(1S)-1-(2-methoxyphenyl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-6-methylpyran-4-one

3-hydroxy-2-[(1S)-1-(2-methoxyphenyl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-6-methylpyran-4-one (PubChem CID 99994226) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is 3-hydroxy-2-[(1S)-1-(2-methoxyphenyl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-6-methylpyran-4-one.

Molecular Properties

• Compound Name: 3-hydroxy-2-[(1S)-1-(2-methoxyphenyl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-6-methylpyran-4-one
• PubChem CID: 99994226
• Molecular Formula: C27H26N2O5
• Molecular Weight: 458.51 g/mol
• Exact Mass: 458.18
• IUPAC Name: 3-hydroxy-2-[(1S)-1-(2-methoxyphenyl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-6-methylpyran-4-one
• SMILES: COc1ccccc1[C@H](CC(=O)N1CCc2c([nH]c3ccccc23)C1)c1oc(C)cc(=O)c1O
• InChI: InChI=1S/C27H26N2O5/c1-16-13-23(30)26(32)27(34-16)20(19-8-4-6-10-24(19)33-2)14-25(31)29-12-11-18-17-7-3-5-9-21(17)28-22(18)15-29/h3-10,13,20,28,32H,11-12,14-15H2,1-2H3/t20-/m0/s1
• InChIKey: LABCZUIJDSSACU-FQEVSTJZSA-N
• XLogP: 4.25
• TPSA: 95.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.51
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(1S)-1-(2-methoxyphenyl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-6-methylpyran-4-one?

The IUPAC name of 3-hydroxy-2-[(1S)-1-(2-methoxyphenyl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-6-methylpyran-4-one (CID 99994226) is 3-hydroxy-2-[(1S)-1-(2-methoxyphenyl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-6-methylpyran-4-one.

What is the SMILES notation for 3-hydroxy-2-[(1S)-1-(2-methoxyphenyl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-6-methylpyran-4-one?

The canonical SMILES for 3-hydroxy-2-[(1S)-1-(2-methoxyphenyl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-6-methylpyran-4-one is COc1ccccc1[C@H](CC(=O)N1CCc2c([nH]c3ccccc23)C1)c1oc(C)cc(=O)c1O.

What is the InChIKey of 3-hydroxy-2-[(1S)-1-(2-methoxyphenyl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-6-methylpyran-4-one?

The InChIKey is LABCZUIJDSSACU-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-16-13-23(30)26(32)27(34-16)20(19-8-4-6-10-24(19)33-2)14-25(31)29-12-11-18-17-7-3-5-9-21(17)28-22(18)15-29/h3-10,13,20,28,32H,11-12,14-15H2,1-2H3/t20-/m0/s1.

What are the key properties of 3-hydroxy-2-[(1S)-1-(2-methoxyphenyl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-6-methylpyran-4-one?

3-hydroxy-2-[(1S)-1-(2-methoxyphenyl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-6-methylpyran-4-one has a molecular weight of 458.51 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-2-[(1S)-1-(2-methoxyphenyl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-6-methylpyran-4-one is sourced from PubChem (CID 99994226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).