2-[4-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-2-methoxyphenoxy]acetic acid

C29H28N2O8 — CID 99997108

About 2-[4-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-2-methoxyphenoxy]acetic acid

2-[4-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-2-methoxyphenoxy]acetic acid (PubChem CID 99997108) has the molecular formula C29H28N2O8 and a molecular weight of 532.55 g/mol. Its IUPAC name is 2-[4-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-2-methoxyphenoxy]acetic acid
• PubChem CID: 99997108
• Molecular Formula: C29H28N2O8
• Molecular Weight: 532.55 g/mol
• Exact Mass: 532.18
• IUPAC Name: 2-[4-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-2-methoxyphenoxy]acetic acid
• SMILES: COc1cc([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2oc(C)cc(=O)c2O)ccc1OCC(=O)O
• InChI: InChI=1S/C29H28N2O8/c1-16-11-23(32)28(36)29(39-16)20(17-7-8-24(25(12-17)37-2)38-15-27(34)35)13-26(33)31-10-9-19-18-5-3-4-6-21(18)30-22(19)14-31/h3-8,11-12,20,30,36H,9-10,13-15H2,1-2H3,(H,34,35)/t20-/m0/s1
• InChIKey: DEOYAAARPBIWRY-FQEVSTJZSA-N
• XLogP: 3.71
• TPSA: 142.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.55
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-2-methoxyphenoxy]acetic acid (CID 99997108) is 2-[4-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-2-methoxyphenoxy]acetic acid.

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

The canonical SMILES for 2-[4-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-2-methoxyphenoxy]acetic acid is COc1cc([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2oc(C)cc(=O)c2O)ccc1OCC(=O)O.

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

The InChIKey is DEOYAAARPBIWRY-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H28N2O8/c1-16-11-23(32)28(36)29(39-16)20(17-7-8-24(25(12-17)37-2)38-15-27(34)35)13-26(33)31-10-9-19-18-5-3-4-6-21(18)30-22(19)14-31/h3-8,11-12,20,30,36H,9-10,13-15H2,1-2H3,(H,34,35)/t20-/m0/s1.

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

2-[4-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-2-methoxyphenoxy]acetic acid has a molecular weight of 532.55 g/mol, XLogP of 3.71, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 99997108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).