1-(5-bromo-2-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea

C23H17BrFN5O — CID 50994924

About 1-(5-bromo-2-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea

1-(5-bromo-2-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea (PubChem CID 50994924) has the molecular formula C23H17BrFN5O and a molecular weight of 478.33 g/mol. Its IUPAC name is 1-(5-bromo-2-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea.

Molecular Properties

• Compound Name: 1-(5-bromo-2-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea
• PubChem CID: 50994924
• Molecular Formula: C23H17BrFN5O
• Molecular Weight: 478.33 g/mol
• Exact Mass: 477.06
• IUPAC Name: 1-(5-bromo-2-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea
• SMILES: O=C(Nc1cc(Br)ccc1F)Nc1cccc2c1ccn2Cc1c[nH]c2ncccc12
• InChI: InChI=1S/C23H17BrFN5O/c24-15-6-7-18(25)20(11-15)29-23(31)28-19-4-1-5-21-17(19)8-10-30(21)13-14-12-27-22-16(14)3-2-9-26-22/h1-12H,13H2,(H,26,27)(H2,28,29,31)
• InChIKey: CCSWRSNLOHOYGM-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 74.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.33
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea?

The IUPAC name of 1-(5-bromo-2-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea (CID 50994924) is 1-(5-bromo-2-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea.

What is the SMILES notation for 1-(5-bromo-2-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea?

The canonical SMILES for 1-(5-bromo-2-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea is O=C(Nc1cc(Br)ccc1F)Nc1cccc2c1ccn2Cc1c[nH]c2ncccc12.

What is the InChIKey of 1-(5-bromo-2-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea?

The InChIKey is CCSWRSNLOHOYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrFN5O/c24-15-6-7-18(25)20(11-15)29-23(31)28-19-4-1-5-21-17(19)8-10-30(21)13-14-12-27-22-16(14)3-2-9-26-22/h1-12H,13H2,(H,26,27)(H2,28,29,31).

What are the key properties of 1-(5-bromo-2-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea?

1-(5-bromo-2-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea has a molecular weight of 478.33 g/mol, XLogP of 6.11, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-bromo-2-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea is sourced from PubChem (CID 50994924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).