(8aS)-2-ethyl-7-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,5,6,8a-tetrahydroindolizine

C25H24FN3 — CID 139935933

About (8aS)-2-ethyl-7-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,5,6,8a-tetrahydroindolizine

(8aS)-2-ethyl-7-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,5,6,8a-tetrahydroindolizine (PubChem CID 139935933) has the molecular formula C25H24FN3 and a molecular weight of 385.49 g/mol. Its IUPAC name is (8aS)-2-ethyl-7-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,5,6,8a-tetrahydroindolizine.

Molecular Properties

• Compound Name: (8aS)-2-ethyl-7-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,5,6,8a-tetrahydroindolizine
• PubChem CID: 139935933
• Molecular Formula: C25H24FN3
• Molecular Weight: 385.49 g/mol
• Exact Mass: 385.20
• IUPAC Name: (8aS)-2-ethyl-7-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,5,6,8a-tetrahydroindolizine
• SMILES: CCC1=C[C@@H]2C=C(c3c[nH]c(-c4ccc(F)cc4)c3-c3ccncc3)CCN2C1
• InChI: InChI=1S/C25H24FN3/c1-2-17-13-22-14-20(9-12-29(22)16-17)23-15-28-25(19-3-5-21(26)6-4-19)24(23)18-7-10-27-11-8-18/h3-8,10-11,13-15,22,28H,2,9,12,16H2,1H3/t22-/m1/s1
• InChIKey: KYDHCCMEAGXLCP-JOCHJYFZSA-N
• XLogP: 5.69
• TPSA: 31.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.49
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8aS)-2-ethyl-7-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,5,6,8a-tetrahydroindolizine?

The IUPAC name of (8aS)-2-ethyl-7-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,5,6,8a-tetrahydroindolizine (CID 139935933) is (8aS)-2-ethyl-7-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,5,6,8a-tetrahydroindolizine.

What is the SMILES notation for (8aS)-2-ethyl-7-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,5,6,8a-tetrahydroindolizine?

The canonical SMILES for (8aS)-2-ethyl-7-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,5,6,8a-tetrahydroindolizine is CCC1=C[C@@H]2C=C(c3c[nH]c(-c4ccc(F)cc4)c3-c3ccncc3)CCN2C1.

What is the InChIKey of (8aS)-2-ethyl-7-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,5,6,8a-tetrahydroindolizine?

The InChIKey is KYDHCCMEAGXLCP-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H24FN3/c1-2-17-13-22-14-20(9-12-29(22)16-17)23-15-28-25(19-3-5-21(26)6-4-19)24(23)18-7-10-27-11-8-18/h3-8,10-11,13-15,22,28H,2,9,12,16H2,1H3/t22-/m1/s1.

What are the key properties of (8aS)-2-ethyl-7-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,5,6,8a-tetrahydroindolizine?

(8aS)-2-ethyl-7-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,5,6,8a-tetrahydroindolizine has a molecular weight of 385.49 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8aS)-2-ethyl-7-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,5,6,8a-tetrahydroindolizine is sourced from PubChem (CID 139935933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).