2-[4-[3-chloro-4-(1H-indol-4-yloxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxymethanol

C23H20ClN5O3 — CID 59139639

About 2-[4-[3-chloro-4-(1H-indol-4-yloxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxymethanol

2-[4-[3-chloro-4-(1H-indol-4-yloxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxymethanol (PubChem CID 59139639) has the molecular formula C23H20ClN5O3 and a molecular weight of 449.90 g/mol. Its IUPAC name is 2-[4-[3-chloro-4-(1H-indol-4-yloxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxymethanol.

Molecular Properties

• Compound Name: 2-[4-[3-chloro-4-(1H-indol-4-yloxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxymethanol
• PubChem CID: 59139639
• Molecular Formula: C23H20ClN5O3
• Molecular Weight: 449.90 g/mol
• Exact Mass: 449.13
• IUPAC Name: 2-[4-[3-chloro-4-(1H-indol-4-yloxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxymethanol
• SMILES: OCOCCn1ccc2ncnc(Nc3ccc(Oc4cccc5[nH]ccc45)c(Cl)c3)c21
• InChI: InChI=1S/C23H20ClN5O3/c24-17-12-15(4-5-21(17)32-20-3-1-2-18-16(20)6-8-25-18)28-23-22-19(26-13-27-23)7-9-29(22)10-11-31-14-30/h1-9,12-13,25,30H,10-11,14H2,(H,26,27,28)
• InChIKey: UZGGLUFROSDQNG-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 97.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.90
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-chloro-4-(1H-indol-4-yloxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxymethanol?

The IUPAC name of 2-[4-[3-chloro-4-(1H-indol-4-yloxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxymethanol (CID 59139639) is 2-[4-[3-chloro-4-(1H-indol-4-yloxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxymethanol.

What is the SMILES notation for 2-[4-[3-chloro-4-(1H-indol-4-yloxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxymethanol?

The canonical SMILES for 2-[4-[3-chloro-4-(1H-indol-4-yloxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxymethanol is OCOCCn1ccc2ncnc(Nc3ccc(Oc4cccc5[nH]ccc45)c(Cl)c3)c21.

What is the InChIKey of 2-[4-[3-chloro-4-(1H-indol-4-yloxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxymethanol?

The InChIKey is UZGGLUFROSDQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O3/c24-17-12-15(4-5-21(17)32-20-3-1-2-18-16(20)6-8-25-18)28-23-22-19(26-13-27-23)7-9-29(22)10-11-31-14-30/h1-9,12-13,25,30H,10-11,14H2,(H,26,27,28).

What are the key properties of 2-[4-[3-chloro-4-(1H-indol-4-yloxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxymethanol?

2-[4-[3-chloro-4-(1H-indol-4-yloxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxymethanol has a molecular weight of 449.90 g/mol, XLogP of 5.07, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-chloro-4-(1H-indol-4-yloxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxymethanol is sourced from PubChem (CID 59139639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).