1-(5-fluoro-2-methoxyphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2,3-dihydroindol-4-yl]urea

C24H22FN5O2 — CID 50995859

About 1-(5-fluoro-2-methoxyphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2,3-dihydroindol-4-yl]urea

1-(5-fluoro-2-methoxyphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2,3-dihydroindol-4-yl]urea (PubChem CID 50995859) has the molecular formula C24H22FN5O2 and a molecular weight of 431.47 g/mol. Its IUPAC name is 1-(5-fluoro-2-methoxyphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2,3-dihydroindol-4-yl]urea.

Molecular Properties

• Compound Name: 1-(5-fluoro-2-methoxyphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2,3-dihydroindol-4-yl]urea
• PubChem CID: 50995859
• Molecular Formula: C24H22FN5O2
• Molecular Weight: 431.47 g/mol
• Exact Mass: 431.18
• IUPAC Name: 1-(5-fluoro-2-methoxyphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2,3-dihydroindol-4-yl]urea
• SMILES: COc1ccc(F)cc1NC(=O)Nc1cccc2c1CCN2Cc1c[nH]c2ncccc12
• InChI: InChI=1S/C24H22FN5O2/c1-32-22-8-7-16(25)12-20(22)29-24(31)28-19-5-2-6-21-18(19)9-11-30(21)14-15-13-27-23-17(15)4-3-10-26-23/h2-8,10,12-13H,9,11,14H2,1H3,(H,26,27)(H2,28,29,31)
• InChIKey: CGGKAGQYZSIMHN-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 82.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.47
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-(5-fluoro-2-methoxyphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2,3-dihydroindol-4-yl]urea (CID 50995859) is 1-(5-fluoro-2-methoxyphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2,3-dihydroindol-4-yl]urea.

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

The canonical SMILES for 1-(5-fluoro-2-methoxyphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2,3-dihydroindol-4-yl]urea is COc1ccc(F)cc1NC(=O)Nc1cccc2c1CCN2Cc1c[nH]c2ncccc12.

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

The InChIKey is CGGKAGQYZSIMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O2/c1-32-22-8-7-16(25)12-20(22)29-24(31)28-19-5-2-6-21-18(19)9-11-30(21)14-15-13-27-23-17(15)4-3-10-26-23/h2-8,10,12-13H,9,11,14H2,1H3,(H,26,27)(H2,28,29,31).

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

1-(5-fluoro-2-methoxyphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2,3-dihydroindol-4-yl]urea has a molecular weight of 431.47 g/mol, XLogP of 4.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-fluoro-2-methoxyphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2,3-dihydroindol-4-yl]urea is sourced from PubChem (CID 50995859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).