2-[2-(4-iodobenzoyl)-1-methylindol-5-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one

C23H15IN4O3 — CID 137014299

About 2-[2-(4-iodobenzoyl)-1-methylindol-5-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one

2-[2-(4-iodobenzoyl)-1-methylindol-5-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 137014299) has the molecular formula C23H15IN4O3 and a molecular weight of 522.30 g/mol. Its IUPAC name is 2-[2-(4-iodobenzoyl)-1-methylindol-5-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[2-(4-iodobenzoyl)-1-methylindol-5-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 137014299
• Molecular Formula: C23H15IN4O3
• Molecular Weight: 522.30 g/mol
• Exact Mass: 522.02
• IUPAC Name: 2-[2-(4-iodobenzoyl)-1-methylindol-5-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one
• SMILES: Cn1c(C(=O)c2ccc(I)cc2)cc2cc(Oc3nc4cnccc4c(=O)[nH]3)ccc21
• InChI: InChI=1S/C23H15IN4O3/c1-28-19-7-6-16(31-23-26-18-12-25-9-8-17(18)22(30)27-23)10-14(19)11-20(28)21(29)13-2-4-15(24)5-3-13/h2-12H,1H3,(H,26,27,30)
• InChIKey: OJWWCXGDTYRMIP-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 89.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.30
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
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-[2-(4-iodobenzoyl)-1-methylindol-5-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one?

The IUPAC name of 2-[2-(4-iodobenzoyl)-1-methylindol-5-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one (CID 137014299) is 2-[2-(4-iodobenzoyl)-1-methylindol-5-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 2-[2-(4-iodobenzoyl)-1-methylindol-5-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one?

The canonical SMILES for 2-[2-(4-iodobenzoyl)-1-methylindol-5-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one is Cn1c(C(=O)c2ccc(I)cc2)cc2cc(Oc3nc4cnccc4c(=O)[nH]3)ccc21.

What is the InChIKey of 2-[2-(4-iodobenzoyl)-1-methylindol-5-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one?

The InChIKey is OJWWCXGDTYRMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15IN4O3/c1-28-19-7-6-16(31-23-26-18-12-25-9-8-17(18)22(30)27-23)10-14(19)11-20(28)21(29)13-2-4-15(24)5-3-13/h2-12H,1H3,(H,26,27,30).

What are the key properties of 2-[2-(4-iodobenzoyl)-1-methylindol-5-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one?

2-[2-(4-iodobenzoyl)-1-methylindol-5-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 522.30 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-iodobenzoyl)-1-methylindol-5-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137014299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).