1-[(2S,4S)-4-bromo-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one

C26H23BrN4O2 — CID 170762355

About 1-[(2S,4S)-4-bromo-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(2S,4S)-4-bromo-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 170762355) has the molecular formula C26H23BrN4O2 and a molecular weight of 503.40 g/mol. Its IUPAC name is 1-[(2S,4S)-4-bromo-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2S,4S)-4-bromo-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 170762355
• Molecular Formula: C26H23BrN4O2
• Molecular Weight: 503.40 g/mol
• Exact Mass: 502.10
• IUPAC Name: 1-[(2S,4S)-4-bromo-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@@H](Br)C[C@H]1COc1cnccc1-c1[nH]c2cccnc2c1-c1ccccc1
• InChI: InChI=1S/C26H23BrN4O2/c1-2-23(32)31-15-18(27)13-19(31)16-33-22-14-28-12-10-20(22)25-24(17-7-4-3-5-8-17)26-21(30-25)9-6-11-29-26/h2-12,14,18-19,30H,1,13,15-16H2/t18-,19-/m0/s1
• InChIKey: NWZPBEPSAJOCER-OALUTQOASA-N
• XLogP: 5.22
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.40
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-bromo-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2S,4S)-4-bromo-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one (CID 170762355) is 1-[(2S,4S)-4-bromo-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2S,4S)-4-bromo-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2S,4S)-4-bromo-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H](Br)C[C@H]1COc1cnccc1-c1[nH]c2cccnc2c1-c1ccccc1.

What is the InChIKey of 1-[(2S,4S)-4-bromo-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is NWZPBEPSAJOCER-OALUTQOASA-N. The full InChI is InChI=1S/C26H23BrN4O2/c1-2-23(32)31-15-18(27)13-19(31)16-33-22-14-28-12-10-20(22)25-24(17-7-4-3-5-8-17)26-21(30-25)9-6-11-29-26/h2-12,14,18-19,30H,1,13,15-16H2/t18-,19-/m0/s1.

What are the key properties of 1-[(2S,4S)-4-bromo-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[(2S,4S)-4-bromo-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 503.40 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4S)-4-bromo-2-[[4-(3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-3-pyridinyl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170762355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).