1-(3,4-dimethoxyphenyl)-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea

C23H20N4O4 — CID 58087732

About 1-(3,4-dimethoxyphenyl)-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea

1-(3,4-dimethoxyphenyl)-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea (PubChem CID 58087732) has the molecular formula C23H20N4O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-(3,4-dimethoxyphenyl)-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea
• PubChem CID: 58087732
• Molecular Formula: C23H20N4O4
• Molecular Weight: 416.44 g/mol
• Exact Mass: 416.15
• IUPAC Name: 1-(3,4-dimethoxyphenyl)-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea
• SMILES: COc1ccc(NC(=O)Nc2cccc(C(=O)c3c[nH]c4ncccc34)c2)cc1OC
• InChI: InChI=1S/C23H20N4O4/c1-30-19-9-8-16(12-20(19)31-2)27-23(29)26-15-6-3-5-14(11-15)21(28)18-13-25-22-17(18)7-4-10-24-22/h3-13H,1-2H3,(H,24,25)(H2,26,27,29)
• InChIKey: GUHOCVASLVQPHK-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 105.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.44
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea?

The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea (CID 58087732) is 1-(3,4-dimethoxyphenyl)-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea.

What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea?

The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea is COc1ccc(NC(=O)Nc2cccc(C(=O)c3c[nH]c4ncccc34)c2)cc1OC.

What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea?

The InChIKey is GUHOCVASLVQPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4/c1-30-19-9-8-16(12-20(19)31-2)27-23(29)26-15-6-3-5-14(11-15)21(28)18-13-25-22-17(18)7-4-10-24-22/h3-13H,1-2H3,(H,24,25)(H2,26,27,29).

What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea?

1-(3,4-dimethoxyphenyl)-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea has a molecular weight of 416.44 g/mol, XLogP of 4.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dimethoxyphenyl)-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea is sourced from PubChem (CID 58087732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).