1-(2,3,5,10,11,11a-hexahydro-1H-indolizino[7,6-b]indol-8-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride

C26H23ClF3N3O — CID 66603420

About 1-(2,3,5,10,11,11a-hexahydro-1H-indolizino[7,6-b]indol-8-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride

1-(2,3,5,10,11,11a-hexahydro-1H-indolizino[7,6-b]indol-8-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride (PubChem CID 66603420) has the molecular formula C26H23ClF3N3O and a molecular weight of 485.94 g/mol. Its IUPAC name is 1-(2,3,5,10,11,11a-hexahydro-1H-indolizino[7,6-b]indol-8-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride.

Molecular Properties

• Compound Name: 1-(2,3,5,10,11,11a-hexahydro-1H-indolizino[7,6-b]indol-8-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride
• PubChem CID: 66603420
• Molecular Formula: C26H23ClF3N3O
• Molecular Weight: 485.94 g/mol
• Exact Mass: 485.15
• IUPAC Name: 1-(2,3,5,10,11,11a-hexahydro-1H-indolizino[7,6-b]indol-8-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride
• SMILES: Cl.O=c1cc(-c2ccc(C(F)(F)F)cc2)ccn1-c1ccc2c3c([nH]c2c1)CC1CCCN1C3
• InChI: InChI=1S/C26H22F3N3O.ClH/c27-26(28,29)18-5-3-16(4-6-18)17-9-11-32(25(33)12-17)20-7-8-21-22-15-31-10-1-2-19(31)13-24(22)30-23(21)14-20;/h3-9,11-12,14,19,30H,1-2,10,13,15H2;1H
• InChIKey: QHJMZBRUQANSGA-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 41.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.94
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,5,10,11,11a-hexahydro-1H-indolizino[7,6-b]indol-8-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride?

The IUPAC name of 1-(2,3,5,10,11,11a-hexahydro-1H-indolizino[7,6-b]indol-8-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride (CID 66603420) is 1-(2,3,5,10,11,11a-hexahydro-1H-indolizino[7,6-b]indol-8-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride.

What is the SMILES notation for 1-(2,3,5,10,11,11a-hexahydro-1H-indolizino[7,6-b]indol-8-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride?

The canonical SMILES for 1-(2,3,5,10,11,11a-hexahydro-1H-indolizino[7,6-b]indol-8-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride is Cl.O=c1cc(-c2ccc(C(F)(F)F)cc2)ccn1-c1ccc2c3c([nH]c2c1)CC1CCCN1C3.

What is the InChIKey of 1-(2,3,5,10,11,11a-hexahydro-1H-indolizino[7,6-b]indol-8-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride?

The InChIKey is QHJMZBRUQANSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O.ClH/c27-26(28,29)18-5-3-16(4-6-18)17-9-11-32(25(33)12-17)20-7-8-21-22-15-31-10-1-2-19(31)13-24(22)30-23(21)14-20;/h3-9,11-12,14,19,30H,1-2,10,13,15H2;1H.

What are the key properties of 1-(2,3,5,10,11,11a-hexahydro-1H-indolizino[7,6-b]indol-8-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride?

1-(2,3,5,10,11,11a-hexahydro-1H-indolizino[7,6-b]indol-8-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride has a molecular weight of 485.94 g/mol, XLogP of 5.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3,5,10,11,11a-hexahydro-1H-indolizino[7,6-b]indol-8-yl)-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride is sourced from PubChem (CID 66603420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).