2-iodo-5-[(6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)oxy]indole-1-carboxylic acid

C17H15IN4O3 — CID 67538015

About 2-iodo-5-[(6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)oxy]indole-1-carboxylic acid

2-iodo-5-[(6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)oxy]indole-1-carboxylic acid (PubChem CID 67538015) has the molecular formula C17H15IN4O3 and a molecular weight of 450.24 g/mol. Its IUPAC name is 2-iodo-5-[(6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)oxy]indole-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-iodo-5-[(6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)oxy]indole-1-carboxylic acid
• PubChem CID: 67538015
• Molecular Formula: C17H15IN4O3
• Molecular Weight: 450.24 g/mol
• Exact Mass: 450.02
• IUPAC Name: 2-iodo-5-[(6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)oxy]indole-1-carboxylic acid
• SMILES: CC1Cc2c(ncnc2Oc2ccc3c(c2)cc(I)n3C(=O)O)CN1
• InChI: InChI=1S/C17H15IN4O3/c1-9-4-12-13(7-19-9)20-8-21-16(12)25-11-2-3-14-10(5-11)6-15(18)22(14)17(23)24/h2-3,5-6,8-9,19H,4,7H2,1H3,(H,23,24)
• InChIKey: HJLGUZQTVHRKHY-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 89.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.24
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-iodo-5-[(6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)oxy]indole-1-carboxylic acid?

The IUPAC name of 2-iodo-5-[(6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)oxy]indole-1-carboxylic acid (CID 67538015) is 2-iodo-5-[(6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)oxy]indole-1-carboxylic acid.

What is the SMILES notation for 2-iodo-5-[(6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)oxy]indole-1-carboxylic acid?

The canonical SMILES for 2-iodo-5-[(6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)oxy]indole-1-carboxylic acid is CC1Cc2c(ncnc2Oc2ccc3c(c2)cc(I)n3C(=O)O)CN1.

What is the InChIKey of 2-iodo-5-[(6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)oxy]indole-1-carboxylic acid?

The InChIKey is HJLGUZQTVHRKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15IN4O3/c1-9-4-12-13(7-19-9)20-8-21-16(12)25-11-2-3-14-10(5-11)6-15(18)22(14)17(23)24/h2-3,5-6,8-9,19H,4,7H2,1H3,(H,23,24).

What are the key properties of 2-iodo-5-[(6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)oxy]indole-1-carboxylic acid?

2-iodo-5-[(6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)oxy]indole-1-carboxylic acid has a molecular weight of 450.24 g/mol, XLogP of 3.39, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-iodo-5-[(6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)oxy]indole-1-carboxylic acid is sourced from PubChem (CID 67538015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).