(2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-[(S)-hydroxy(phenyl)methyl]but-3-en-1-one

C₁₈H₁₈N₂O₂ — CID 177465399

About (2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-[(S)-hydroxy(phenyl)methyl]but-3-en-1-one

(2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-[(S)-hydroxy(phenyl)methyl]but-3-en-1-one (PubChem CID 177465399) has the molecular formula C₁₈H₁₈N₂O₂ and a molecular weight of 294.35 g/mol. Its IUPAC name is (2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-[(S)-hydroxy(phenyl)methyl]but-3-en-1-one.

Molecular Properties

• Compound Name: (2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-[(S)-hydroxy(phenyl)methyl]but-3-en-1-one
• PubChem CID: 177465399
• Molecular Formula: C₁₈H₁₈N₂O₂
• Molecular Weight: 294.35 g/mol
• Exact Mass: 294.14
• IUPAC Name: (2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-[(S)-hydroxy(phenyl)methyl]but-3-en-1-one
• SMILES: C=C[C@@H](C(=O)N1CCc2cccnc21)[C@H](O)c1ccccc1
• InChI: InChI=1S/C18H18N2O2/c1-2-15(16(21)13-7-4-3-5-8-13)18(22)20-12-10-14-9-6-11-19-17(14)20/h2-9,11,15-16,21H,1,10,12H2/t15-,16-/m1/s1
• InChIKey: CRRUDSSVWZWNJL-HZPDHXFCSA-N
• XLogP: 2.51
• TPSA: 53.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	294.35
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-[(S)-hydroxy(phenyl)methyl]but-3-en-1-one?

The IUPAC name of (2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-[(S)-hydroxy(phenyl)methyl]but-3-en-1-one (CID 177465399) is (2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-[(S)-hydroxy(phenyl)methyl]but-3-en-1-one.

What is the SMILES notation for (2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-[(S)-hydroxy(phenyl)methyl]but-3-en-1-one?

The canonical SMILES for (2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-[(S)-hydroxy(phenyl)methyl]but-3-en-1-one is C=C[C@@H](C(=O)N1CCc2cccnc21)[C@H](O)c1ccccc1.

What is the InChIKey of (2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-[(S)-hydroxy(phenyl)methyl]but-3-en-1-one?

The InChIKey is CRRUDSSVWZWNJL-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-2-15(16(21)13-7-4-3-5-8-13)18(22)20-12-10-14-9-6-11-19-17(14)20/h2-9,11,15-16,21H,1,10,12H2/t15-,16-/m1/s1.

What are the key properties of (2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-[(S)-hydroxy(phenyl)methyl]but-3-en-1-one?

(2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-[(S)-hydroxy(phenyl)methyl]but-3-en-1-one has a molecular weight of 294.35 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-[(S)-hydroxy(phenyl)methyl]but-3-en-1-one is sourced from PubChem (CID 177465399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177465399 — identifiers, structure, computed properties (public domain)

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