1-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-2,3-dihydroindol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea

C24H20F3N5O — CID 50996559

About 1-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-2,3-dihydroindol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea

1-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-2,3-dihydroindol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 50996559) has the molecular formula C24H20F3N5O and a molecular weight of 451.45 g/mol. Its IUPAC name is 1-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-2,3-dihydroindol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-2,3-dihydroindol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
• PubChem CID: 50996559
• Molecular Formula: C24H20F3N5O
• Molecular Weight: 451.45 g/mol
• Exact Mass: 451.16
• IUPAC Name: 1-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-2,3-dihydroindol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc2c1CCN2Cc1ccnc2[nH]ccc12
• InChI: InChI=1S/C24H20F3N5O/c25-24(26,27)16-4-6-17(7-5-16)30-23(33)31-20-2-1-3-21-19(20)10-13-32(21)14-15-8-11-28-22-18(15)9-12-29-22/h1-9,11-12H,10,13-14H2,(H,28,29)(H2,30,31,33)
• InChIKey: SVRYDPWJUDYQTO-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 73.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.45
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-2,3-dihydroindol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 50996559) is 1-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-2,3-dihydroindol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-2,3-dihydroindol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc2c1CCN2Cc1ccnc2[nH]ccc12.

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

The InChIKey is SVRYDPWJUDYQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O/c25-24(26,27)16-4-6-17(7-5-16)30-23(33)31-20-2-1-3-21-19(20)10-13-32(21)14-15-8-11-28-22-18(15)9-12-29-22/h1-9,11-12H,10,13-14H2,(H,28,29)(H2,30,31,33).

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

1-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-2,3-dihydroindol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 451.45 g/mol, XLogP of 5.79, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-2,3-dihydroindol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 50996559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).