ethyl (7S)-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-4-(4-prop-2-enoxycarbonylphenyl)-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate

C31H31FN2O5 — CID 58856324

About ethyl (7S)-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-4-(4-prop-2-enoxycarbonylphenyl)-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate

ethyl (7S)-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-4-(4-prop-2-enoxycarbonylphenyl)-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate (PubChem CID 58856324) has the molecular formula C31H31FN2O5 and a molecular weight of 530.60 g/mol. Its IUPAC name is ethyl (7S)-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-4-(4-prop-2-enoxycarbonylphenyl)-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (7S)-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-4-(4-prop-2-enoxycarbonylphenyl)-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate
• PubChem CID: 58856324
• Molecular Formula: C31H31FN2O5
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.22
• IUPAC Name: ethyl (7S)-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-4-(4-prop-2-enoxycarbonylphenyl)-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate
• SMILES: C=CCOC(=O)c1ccc(-c2c(C(=O)OCC)c(CCc3ccc(F)cc3)nc3c2C(=O)N[C@H]3C(C)C)cc1
• InChI: InChI=1S/C31H31FN2O5/c1-5-17-39-30(36)21-12-10-20(11-13-21)24-25(31(37)38-6-2)23(16-9-19-7-14-22(32)15-8-19)33-28-26(24)29(35)34-27(28)18(3)4/h5,7-8,10-15,18,27H,1,6,9,16-17H2,2-4H3,(H,34,35)/t27-/m0/s1
• InChIKey: ZYMBBSYESLRCPM-MHZLTWQESA-N
• XLogP: 5.63
• TPSA: 94.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.60
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (7S)-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-4-(4-prop-2-enoxycarbonylphenyl)-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate?

The IUPAC name of ethyl (7S)-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-4-(4-prop-2-enoxycarbonylphenyl)-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate (CID 58856324) is ethyl (7S)-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-4-(4-prop-2-enoxycarbonylphenyl)-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate.

What is the SMILES notation for ethyl (7S)-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-4-(4-prop-2-enoxycarbonylphenyl)-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate?

The canonical SMILES for ethyl (7S)-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-4-(4-prop-2-enoxycarbonylphenyl)-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate is C=CCOC(=O)c1ccc(-c2c(C(=O)OCC)c(CCc3ccc(F)cc3)nc3c2C(=O)N[C@H]3C(C)C)cc1.

What is the InChIKey of ethyl (7S)-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-4-(4-prop-2-enoxycarbonylphenyl)-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate?

The InChIKey is ZYMBBSYESLRCPM-MHZLTWQESA-N. The full InChI is InChI=1S/C31H31FN2O5/c1-5-17-39-30(36)21-12-10-20(11-13-21)24-25(31(37)38-6-2)23(16-9-19-7-14-22(32)15-8-19)33-28-26(24)29(35)34-27(28)18(3)4/h5,7-8,10-15,18,27H,1,6,9,16-17H2,2-4H3,(H,34,35)/t27-/m0/s1.

What are the key properties of ethyl (7S)-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-4-(4-prop-2-enoxycarbonylphenyl)-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate?

ethyl (7S)-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-4-(4-prop-2-enoxycarbonylphenyl)-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate has a molecular weight of 530.60 g/mol, XLogP of 5.63, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (7S)-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-4-(4-prop-2-enoxycarbonylphenyl)-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 58856324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).