tert-butyl (2S)-2-[6-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylate

C25H28BrN3O3 — CID 164913167

About tert-butyl (2S)-2-[6-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[6-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylate (PubChem CID 164913167) has the molecular formula C25H28BrN3O3 and a molecular weight of 498.42 g/mol. Its IUPAC name is tert-butyl (2S)-2-[6-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[6-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylate
• PubChem CID: 164913167
• Molecular Formula: C25H28BrN3O3
• Molecular Weight: 498.42 g/mol
• Exact Mass: 497.13
• IUPAC Name: tert-butyl (2S)-2-[6-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1c1cc(-c2cnc3[nH]cc(Br)c3c2)cc2c1COCC2
• InChI: InChI=1S/C25H28BrN3O3/c1-25(2,3)32-24(30)29-7-4-5-22(29)18-10-16(9-15-6-8-31-14-20(15)18)17-11-19-21(26)13-28-23(19)27-12-17/h9-13,22H,4-8,14H2,1-3H3,(H,27,28)/t22-/m0/s1
• InChIKey: FFHBUBKKYRPKFI-QFIPXVFZSA-N
• XLogP: 6.14
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.42
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[6-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[6-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylate (CID 164913167) is tert-butyl (2S)-2-[6-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[6-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[6-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1cc(-c2cnc3[nH]cc(Br)c3c2)cc2c1COCC2.

What is the InChIKey of tert-butyl (2S)-2-[6-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylate?

The InChIKey is FFHBUBKKYRPKFI-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H28BrN3O3/c1-25(2,3)32-24(30)29-7-4-5-22(29)18-10-16(9-15-6-8-31-14-20(15)18)17-11-19-21(26)13-28-23(19)27-12-17/h9-13,22H,4-8,14H2,1-3H3,(H,27,28)/t22-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[6-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[6-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylate has a molecular weight of 498.42 g/mol, XLogP of 6.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[6-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isochromen-8-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 164913167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).