tert-butyl 4-[[4-[(5-bromo-2-fluorophenyl)carbamoylamino]-2,3-dihydroindol-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate

C28H27BrFN5O3 — CID 68750480

About tert-butyl 4-[[4-[(5-bromo-2-fluorophenyl)carbamoylamino]-2,3-dihydroindol-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 4-[[4-[(5-bromo-2-fluorophenyl)carbamoylamino]-2,3-dihydroindol-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 68750480) has the molecular formula C28H27BrFN5O3 and a molecular weight of 580.46 g/mol. Its IUPAC name is tert-butyl 4-[[4-[(5-bromo-2-fluorophenyl)carbamoylamino]-2,3-dihydroindol-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[(5-bromo-2-fluorophenyl)carbamoylamino]-2,3-dihydroindol-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate
• PubChem CID: 68750480
• Molecular Formula: C28H27BrFN5O3
• Molecular Weight: 580.46 g/mol
• Exact Mass: 579.13
• IUPAC Name: tert-butyl 4-[[4-[(5-bromo-2-fluorophenyl)carbamoylamino]-2,3-dihydroindol-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)n1ccc2c(CN3CCc4c(NC(=O)Nc5cc(Br)ccc5F)cccc43)ccnc21
• InChI: InChI=1S/C28H27BrFN5O3/c1-28(2,3)38-27(37)35-14-11-19-17(9-12-31-25(19)35)16-34-13-10-20-22(5-4-6-24(20)34)32-26(36)33-23-15-18(29)7-8-21(23)30/h4-9,11-12,14-15H,10,13,16H2,1-3H3,(H2,32,33,36)
• InChIKey: UQALCCTUQYLPJU-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.46
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[(5-bromo-2-fluorophenyl)carbamoylamino]-2,3-dihydroindol-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-[(5-bromo-2-fluorophenyl)carbamoylamino]-2,3-dihydroindol-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate (CID 68750480) is tert-butyl 4-[[4-[(5-bromo-2-fluorophenyl)carbamoylamino]-2,3-dihydroindol-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-[(5-bromo-2-fluorophenyl)carbamoylamino]-2,3-dihydroindol-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-[(5-bromo-2-fluorophenyl)carbamoylamino]-2,3-dihydroindol-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1ccc2c(CN3CCc4c(NC(=O)Nc5cc(Br)ccc5F)cccc43)ccnc21.

What is the InChIKey of tert-butyl 4-[[4-[(5-bromo-2-fluorophenyl)carbamoylamino]-2,3-dihydroindol-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate?

The InChIKey is UQALCCTUQYLPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrFN5O3/c1-28(2,3)38-27(37)35-14-11-19-17(9-12-31-25(19)35)16-34-13-10-20-22(5-4-6-24(20)34)32-26(36)33-23-15-18(29)7-8-21(23)30/h4-9,11-12,14-15H,10,13,16H2,1-3H3,(H2,32,33,36).

What are the key properties of tert-butyl 4-[[4-[(5-bromo-2-fluorophenyl)carbamoylamino]-2,3-dihydroindol-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate?

tert-butyl 4-[[4-[(5-bromo-2-fluorophenyl)carbamoylamino]-2,3-dihydroindol-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 580.46 g/mol, XLogP of 6.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[(5-bromo-2-fluorophenyl)carbamoylamino]-2,3-dihydroindol-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 68750480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).