1-[2,6-di(propan-2-yl)phenyl]-1-[2-(3-ethylpyrrolo[2,3-b]pyridin-1-yl)hexyl]urea;hydrochloride

C28H41ClN4O — CID 67792907

About 1-[2,6-di(propan-2-yl)phenyl]-1-[2-(3-ethylpyrrolo[2,3-b]pyridin-1-yl)hexyl]urea;hydrochloride

1-[2,6-di(propan-2-yl)phenyl]-1-[2-(3-ethylpyrrolo[2,3-b]pyridin-1-yl)hexyl]urea;hydrochloride (PubChem CID 67792907) has the molecular formula C28H41ClN4O and a molecular weight of 485.12 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-1-[2-(3-ethylpyrrolo[2,3-b]pyridin-1-yl)hexyl]urea;hydrochloride.

Molecular Properties

• Compound Name: 1-[2,6-di(propan-2-yl)phenyl]-1-[2-(3-ethylpyrrolo[2,3-b]pyridin-1-yl)hexyl]urea;hydrochloride
• PubChem CID: 67792907
• Molecular Formula: C28H41ClN4O
• Molecular Weight: 485.12 g/mol
• Exact Mass: 484.30
• IUPAC Name: 1-[2,6-di(propan-2-yl)phenyl]-1-[2-(3-ethylpyrrolo[2,3-b]pyridin-1-yl)hexyl]urea;hydrochloride
• SMILES: CCCCC(CN(C(N)=O)c1c(C(C)C)cccc1C(C)C)n1cc(CC)c2cccnc21.Cl
• InChI: InChI=1S/C28H40N4O.ClH/c1-7-9-12-22(31-17-21(8-2)25-15-11-16-30-27(25)31)18-32(28(29)33)26-23(19(3)4)13-10-14-24(26)20(5)6;/h10-11,13-17,19-20,22H,7-9,12,18H2,1-6H3,(H2,29,33);1H
• InChIKey: WBOKWUMKORPFOL-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 64.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.12
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-1-[2-(3-ethylpyrrolo[2,3-b]pyridin-1-yl)hexyl]urea;hydrochloride?

The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-1-[2-(3-ethylpyrrolo[2,3-b]pyridin-1-yl)hexyl]urea;hydrochloride (CID 67792907) is 1-[2,6-di(propan-2-yl)phenyl]-1-[2-(3-ethylpyrrolo[2,3-b]pyridin-1-yl)hexyl]urea;hydrochloride.

What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-1-[2-(3-ethylpyrrolo[2,3-b]pyridin-1-yl)hexyl]urea;hydrochloride?

The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-1-[2-(3-ethylpyrrolo[2,3-b]pyridin-1-yl)hexyl]urea;hydrochloride is CCCCC(CN(C(N)=O)c1c(C(C)C)cccc1C(C)C)n1cc(CC)c2cccnc21.Cl.

What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-1-[2-(3-ethylpyrrolo[2,3-b]pyridin-1-yl)hexyl]urea;hydrochloride?

The InChIKey is WBOKWUMKORPFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O.ClH/c1-7-9-12-22(31-17-21(8-2)25-15-11-16-30-27(25)31)18-32(28(29)33)26-23(19(3)4)13-10-14-24(26)20(5)6;/h10-11,13-17,19-20,22H,7-9,12,18H2,1-6H3,(H2,29,33);1H.

What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-1-[2-(3-ethylpyrrolo[2,3-b]pyridin-1-yl)hexyl]urea;hydrochloride?

1-[2,6-di(propan-2-yl)phenyl]-1-[2-(3-ethylpyrrolo[2,3-b]pyridin-1-yl)hexyl]urea;hydrochloride has a molecular weight of 485.12 g/mol, XLogP of 7.58, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-di(propan-2-yl)phenyl]-1-[2-(3-ethylpyrrolo[2,3-b]pyridin-1-yl)hexyl]urea;hydrochloride is sourced from PubChem (CID 67792907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).