1-(2-chloro-4-methylphenyl)-3-[2-[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]urea

C21H25ClN4O — CID 53144717

About 1-(2-chloro-4-methylphenyl)-3-[2-[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]urea

1-(2-chloro-4-methylphenyl)-3-[2-[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]urea (PubChem CID 53144717) has the molecular formula C21H25ClN4O and a molecular weight of 384.91 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-3-[2-[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-(2-chloro-4-methylphenyl)-3-[2-[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]urea
• PubChem CID: 53144717
• Molecular Formula: C21H25ClN4O
• Molecular Weight: 384.91 g/mol
• Exact Mass: 384.17
• IUPAC Name: 1-(2-chloro-4-methylphenyl)-3-[2-[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]urea
• SMILES: Cc1ccc(NC(=O)NCCc2cn(CC(C)C)c3ncccc23)c(Cl)c1
• InChI: InChI=1S/C21H25ClN4O/c1-14(2)12-26-13-16(17-5-4-9-23-20(17)26)8-10-24-21(27)25-19-7-6-15(3)11-18(19)22/h4-7,9,11,13-14H,8,10,12H2,1-3H3,(H2,24,25,27)
• InChIKey: DTEITWUHUGHSJN-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 58.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.91
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-3-[2-[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]urea?

The IUPAC name of 1-(2-chloro-4-methylphenyl)-3-[2-[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]urea (CID 53144717) is 1-(2-chloro-4-methylphenyl)-3-[2-[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]urea.

What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-3-[2-[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]urea?

The canonical SMILES for 1-(2-chloro-4-methylphenyl)-3-[2-[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]urea is Cc1ccc(NC(=O)NCCc2cn(CC(C)C)c3ncccc23)c(Cl)c1.

What is the InChIKey of 1-(2-chloro-4-methylphenyl)-3-[2-[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]urea?

The InChIKey is DTEITWUHUGHSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O/c1-14(2)12-26-13-16(17-5-4-9-23-20(17)26)8-10-24-21(27)25-19-7-6-15(3)11-18(19)22/h4-7,9,11,13-14H,8,10,12H2,1-3H3,(H2,24,25,27).

What are the key properties of 1-(2-chloro-4-methylphenyl)-3-[2-[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]urea?

1-(2-chloro-4-methylphenyl)-3-[2-[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]urea has a molecular weight of 384.91 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chloro-4-methylphenyl)-3-[2-[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]urea is sourced from PubChem (CID 53144717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).