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

C23H15IN4O3 — CID 137014299

IUPAC2-[2-(4-iodobenzoyl)-1-methylindol-5-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCn1c(C(=O)c2ccc(I)cc2)cc2cc(Oc3nc4cnccc4c(=O)[nH]3)ccc21
InChIInChI=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)
InChIKeyOJWWCXGDTYRMIP-UHFFFAOYSA-N
MW522.30 g/mol
LogP4.44
Rot. Bonds4

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 Name2-[2-(4-iodobenzoyl)-1-methylindol-5-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID137014299
Molecular FormulaC23H15IN4O3
Molecular Weight522.30 g/mol
Exact Mass522.02
IUPAC Name2-[2-(4-iodobenzoyl)-1-methylindol-5-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCn1c(C(=O)c2ccc(I)cc2)cc2cc(Oc3nc4cnccc4c(=O)[nH]3)ccc21
InChIInChI=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)
InChIKeyOJWWCXGDTYRMIP-UHFFFAOYSA-N
XLogP4.44
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.30
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).