(8aR)-7-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-2-methylidene-3,5,8,8a-tetrahydro-1H-indolizine

C24H22FN3 — CID 58718231

About (8aR)-7-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-2-methylidene-3,5,8,8a-tetrahydro-1H-indolizine

(8aR)-7-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-2-methylidene-3,5,8,8a-tetrahydro-1H-indolizine (PubChem CID 58718231) has the molecular formula C24H22FN3 and a molecular weight of 371.46 g/mol. Its IUPAC name is (8aR)-7-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-2-methylidene-3,5,8,8a-tetrahydro-1H-indolizine.

Molecular Properties

• Compound Name: (8aR)-7-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-2-methylidene-3,5,8,8a-tetrahydro-1H-indolizine
• PubChem CID: 58718231
• Molecular Formula: C24H22FN3
• Molecular Weight: 371.46 g/mol
• Exact Mass: 371.18
• IUPAC Name: (8aR)-7-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-2-methylidene-3,5,8,8a-tetrahydro-1H-indolizine
• SMILES: C=C1C[C@H]2CC(c3c[nH]c(-c4ccc(F)cc4)c3-c3ccncc3)=CCN2C1
• InChI: InChI=1S/C24H22FN3/c1-16-12-21-13-19(8-11-28(21)15-16)22-14-27-24(18-2-4-20(25)5-3-18)23(22)17-6-9-26-10-7-17/h2-10,14,21,27H,1,11-13,15H2/t21-/m0/s1
• InChIKey: DPLHVTVFMJBGRL-NRFANRHFSA-N
• XLogP: 5.30
• TPSA: 31.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	371.46
LogP ≤ 5	5.30
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 (8aR)-7-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-2-methylidene-3,5,8,8a-tetrahydro-1H-indolizine?

The IUPAC name of (8aR)-7-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-2-methylidene-3,5,8,8a-tetrahydro-1H-indolizine (CID 58718231) is (8aR)-7-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-2-methylidene-3,5,8,8a-tetrahydro-1H-indolizine.

What is the SMILES notation for (8aR)-7-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-2-methylidene-3,5,8,8a-tetrahydro-1H-indolizine?

The canonical SMILES for (8aR)-7-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-2-methylidene-3,5,8,8a-tetrahydro-1H-indolizine is C=C1C[C@H]2CC(c3c[nH]c(-c4ccc(F)cc4)c3-c3ccncc3)=CCN2C1.

What is the InChIKey of (8aR)-7-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-2-methylidene-3,5,8,8a-tetrahydro-1H-indolizine?

The InChIKey is DPLHVTVFMJBGRL-NRFANRHFSA-N. The full InChI is InChI=1S/C24H22FN3/c1-16-12-21-13-19(8-11-28(21)15-16)22-14-27-24(18-2-4-20(25)5-3-18)23(22)17-6-9-26-10-7-17/h2-10,14,21,27H,1,11-13,15H2/t21-/m0/s1.

What are the key properties of (8aR)-7-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-2-methylidene-3,5,8,8a-tetrahydro-1H-indolizine?

(8aR)-7-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-2-methylidene-3,5,8,8a-tetrahydro-1H-indolizine has a molecular weight of 371.46 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8aR)-7-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-2-methylidene-3,5,8,8a-tetrahydro-1H-indolizine is sourced from PubChem (CID 58718231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).