tert-butyl (2S)-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]-2,5-dihydropyrrole-1-carboxylate

C28H28N4O3 — CID 170762464

About tert-butyl (2S)-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]-2,5-dihydropyrrole-1-carboxylate

tert-butyl (2S)-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]-2,5-dihydropyrrole-1-carboxylate (PubChem CID 170762464) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]-2,5-dihydropyrrole-1-carboxylate
• PubChem CID: 170762464
• Molecular Formula: C28H28N4O3
• Molecular Weight: 468.56 g/mol
• Exact Mass: 468.22
• IUPAC Name: tert-butyl (2S)-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]-2,5-dihydropyrrole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC=C[C@H]1COc1cnccc1-c1[nH]c2cccnc2c1-c1ccccc1
• InChI: InChI=1S/C28H28N4O3/c1-28(2,3)35-27(33)32-16-8-11-20(32)18-34-23-17-29-15-13-21(23)25-24(19-9-5-4-6-10-19)26-22(31-25)12-7-14-30-26/h4-15,17,20,31H,16,18H2,1-3H3/t20-/m0/s1
• InChIKey: ZSFSKFCOMYXZNM-FQEVSTJZSA-N
• XLogP: 5.85
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.56
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]-2,5-dihydropyrrole-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]-2,5-dihydropyrrole-1-carboxylate (CID 170762464) is tert-butyl (2S)-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]-2,5-dihydropyrrole-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]-2,5-dihydropyrrole-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]-2,5-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC=C[C@H]1COc1cnccc1-c1[nH]c2cccnc2c1-c1ccccc1.

What is the InChIKey of tert-butyl (2S)-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]-2,5-dihydropyrrole-1-carboxylate?

The InChIKey is ZSFSKFCOMYXZNM-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-28(2,3)35-27(33)32-16-8-11-20(32)18-34-23-17-29-15-13-21(23)25-24(19-9-5-4-6-10-19)26-22(31-25)12-7-14-30-26/h4-15,17,20,31H,16,18H2,1-3H3/t20-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]-2,5-dihydropyrrole-1-carboxylate?

tert-butyl (2S)-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 468.56 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 170762464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).