2-ethoxy-N-[2-[2-methoxy-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethyl]-N-methylethanamine

C28H33N3O4 — CID 70891866

About 2-ethoxy-N-[2-[2-methoxy-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethyl]-N-methylethanamine

2-ethoxy-N-[2-[2-methoxy-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethyl]-N-methylethanamine (PubChem CID 70891866) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is 2-ethoxy-N-[2-[2-methoxy-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethyl]-N-methylethanamine.

Molecular Properties

• Compound Name: 2-ethoxy-N-[2-[2-methoxy-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethyl]-N-methylethanamine
• PubChem CID: 70891866
• Molecular Formula: C28H33N3O4
• Molecular Weight: 475.59 g/mol
• Exact Mass: 475.25
• IUPAC Name: 2-ethoxy-N-[2-[2-methoxy-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethyl]-N-methylethanamine
• SMILES: CCOCCN(C)CCOc1ccc(-c2cnc3[nH]cc(-c4ccccc4OC)c3c2)cc1OC
• InChI: InChI=1S/C28H33N3O4/c1-5-34-14-12-31(2)13-15-35-26-11-10-20(17-27(26)33-4)21-16-23-24(19-30-28(23)29-18-21)22-8-6-7-9-25(22)32-3/h6-11,16-19H,5,12-15H2,1-4H3,(H,29,30)
• InChIKey: KLGIMLOVGZUYJT-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 68.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.59
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[2-[2-methoxy-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethyl]-N-methylethanamine?

The IUPAC name of 2-ethoxy-N-[2-[2-methoxy-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethyl]-N-methylethanamine (CID 70891866) is 2-ethoxy-N-[2-[2-methoxy-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethyl]-N-methylethanamine.

What is the SMILES notation for 2-ethoxy-N-[2-[2-methoxy-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethyl]-N-methylethanamine?

The canonical SMILES for 2-ethoxy-N-[2-[2-methoxy-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethyl]-N-methylethanamine is CCOCCN(C)CCOc1ccc(-c2cnc3[nH]cc(-c4ccccc4OC)c3c2)cc1OC.

What is the InChIKey of 2-ethoxy-N-[2-[2-methoxy-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethyl]-N-methylethanamine?

The InChIKey is KLGIMLOVGZUYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4/c1-5-34-14-12-31(2)13-15-35-26-11-10-20(17-27(26)33-4)21-16-23-24(19-30-28(23)29-18-21)22-8-6-7-9-25(22)32-3/h6-11,16-19H,5,12-15H2,1-4H3,(H,29,30).

What are the key properties of 2-ethoxy-N-[2-[2-methoxy-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethyl]-N-methylethanamine?

2-ethoxy-N-[2-[2-methoxy-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethyl]-N-methylethanamine has a molecular weight of 475.59 g/mol, XLogP of 5.26, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-N-[2-[2-methoxy-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethyl]-N-methylethanamine is sourced from PubChem (CID 70891866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).