2-ethylidene-7-[5-(4-fluorophenyl)-2-methyl-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,5,6,8a-tetrahydro-1H-indolizine

C26H26FN3 — CID 139928307

About 2-ethylidene-7-[5-(4-fluorophenyl)-2-methyl-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,5,6,8a-tetrahydro-1H-indolizine

2-ethylidene-7-[5-(4-fluorophenyl)-2-methyl-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,5,6,8a-tetrahydro-1H-indolizine (PubChem CID 139928307) has the molecular formula C26H26FN3 and a molecular weight of 399.51 g/mol. Its IUPAC name is 2-ethylidene-7-[5-(4-fluorophenyl)-2-methyl-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,5,6,8a-tetrahydro-1H-indolizine.

Molecular Properties

• Compound Name: 2-ethylidene-7-[5-(4-fluorophenyl)-2-methyl-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,5,6,8a-tetrahydro-1H-indolizine
• PubChem CID: 139928307
• Molecular Formula: C26H26FN3
• Molecular Weight: 399.51 g/mol
• Exact Mass: 399.21
• IUPAC Name: 2-ethylidene-7-[5-(4-fluorophenyl)-2-methyl-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,5,6,8a-tetrahydro-1H-indolizine
• SMILES: CC=C1CC2C=C(c3c(C)[nH]c(-c4ccc(F)cc4)c3-c3ccncc3)CCN2C1
• InChI: InChI=1S/C26H26FN3/c1-3-18-14-23-15-21(10-13-30(23)16-18)24-17(2)29-26(20-4-6-22(27)7-5-20)25(24)19-8-11-28-12-9-19/h3-9,11-12,15,23,29H,10,13-14,16H2,1-2H3
• InChIKey: YHIMIPULQXFDJY-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 31.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.51
LogP ≤ 5	6.00
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 2-ethylidene-7-[5-(4-fluorophenyl)-2-methyl-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,5,6,8a-tetrahydro-1H-indolizine?

The IUPAC name of 2-ethylidene-7-[5-(4-fluorophenyl)-2-methyl-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,5,6,8a-tetrahydro-1H-indolizine (CID 139928307) is 2-ethylidene-7-[5-(4-fluorophenyl)-2-methyl-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,5,6,8a-tetrahydro-1H-indolizine.

What is the SMILES notation for 2-ethylidene-7-[5-(4-fluorophenyl)-2-methyl-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,5,6,8a-tetrahydro-1H-indolizine?

The canonical SMILES for 2-ethylidene-7-[5-(4-fluorophenyl)-2-methyl-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,5,6,8a-tetrahydro-1H-indolizine is CC=C1CC2C=C(c3c(C)[nH]c(-c4ccc(F)cc4)c3-c3ccncc3)CCN2C1.

What is the InChIKey of 2-ethylidene-7-[5-(4-fluorophenyl)-2-methyl-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,5,6,8a-tetrahydro-1H-indolizine?

The InChIKey is YHIMIPULQXFDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3/c1-3-18-14-23-15-21(10-13-30(23)16-18)24-17(2)29-26(20-4-6-22(27)7-5-20)25(24)19-8-11-28-12-9-19/h3-9,11-12,15,23,29H,10,13-14,16H2,1-2H3.

What are the key properties of 2-ethylidene-7-[5-(4-fluorophenyl)-2-methyl-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,5,6,8a-tetrahydro-1H-indolizine?

2-ethylidene-7-[5-(4-fluorophenyl)-2-methyl-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,5,6,8a-tetrahydro-1H-indolizine has a molecular weight of 399.51 g/mol, XLogP of 6.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylidene-7-[5-(4-fluorophenyl)-2-methyl-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,5,6,8a-tetrahydro-1H-indolizine is sourced from PubChem (CID 139928307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).