1-[1-(cyclobutylmethyl)-2-[(4-ethoxyphenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-3-propan-2-ylurea

C26H34N4O2 — CID 11453307

About 1-[1-(cyclobutylmethyl)-2-[(4-ethoxyphenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-3-propan-2-ylurea

1-[1-(cyclobutylmethyl)-2-[(4-ethoxyphenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-3-propan-2-ylurea (PubChem CID 11453307) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is 1-[1-(cyclobutylmethyl)-2-[(4-ethoxyphenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[1-(cyclobutylmethyl)-2-[(4-ethoxyphenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-3-propan-2-ylurea
• PubChem CID: 11453307
• Molecular Formula: C26H34N4O2
• Molecular Weight: 434.58 g/mol
• Exact Mass: 434.27
• IUPAC Name: 1-[1-(cyclobutylmethyl)-2-[(4-ethoxyphenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-3-propan-2-ylurea
• SMILES: CCOc1ccc(Cc2cc3cc(N(C)C(=O)NC(C)C)cnc3n2CC2CCC2)cc1
• InChI: InChI=1S/C26H34N4O2/c1-5-32-24-11-9-19(10-12-24)13-22-14-21-15-23(29(4)26(31)28-18(2)3)16-27-25(21)30(22)17-20-7-6-8-20/h9-12,14-16,18,20H,5-8,13,17H2,1-4H3,(H,28,31)
• InChIKey: QNDJXKQSWLGTGY-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.58
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclobutylmethyl)-2-[(4-ethoxyphenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-3-propan-2-ylurea?

The IUPAC name of 1-[1-(cyclobutylmethyl)-2-[(4-ethoxyphenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-3-propan-2-ylurea (CID 11453307) is 1-[1-(cyclobutylmethyl)-2-[(4-ethoxyphenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-3-propan-2-ylurea.

What is the SMILES notation for 1-[1-(cyclobutylmethyl)-2-[(4-ethoxyphenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-3-propan-2-ylurea?

The canonical SMILES for 1-[1-(cyclobutylmethyl)-2-[(4-ethoxyphenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-3-propan-2-ylurea is CCOc1ccc(Cc2cc3cc(N(C)C(=O)NC(C)C)cnc3n2CC2CCC2)cc1.

What is the InChIKey of 1-[1-(cyclobutylmethyl)-2-[(4-ethoxyphenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-3-propan-2-ylurea?

The InChIKey is QNDJXKQSWLGTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O2/c1-5-32-24-11-9-19(10-12-24)13-22-14-21-15-23(29(4)26(31)28-18(2)3)16-27-25(21)30(22)17-20-7-6-8-20/h9-12,14-16,18,20H,5-8,13,17H2,1-4H3,(H,28,31).

What are the key properties of 1-[1-(cyclobutylmethyl)-2-[(4-ethoxyphenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-3-propan-2-ylurea?

1-[1-(cyclobutylmethyl)-2-[(4-ethoxyphenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-3-propan-2-ylurea has a molecular weight of 434.58 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(cyclobutylmethyl)-2-[(4-ethoxyphenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-3-propan-2-ylurea is sourced from PubChem (CID 11453307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).