6-[8b-[(4-fluorophenyl)methyl]-6-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrole-3-carbonyl]-4H-chromen-3-one

C31H26F5NO3 — CID 148953357

About 6-[8b-[(4-fluorophenyl)methyl]-6-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrole-3-carbonyl]-4H-chromen-3-one

6-[8b-[(4-fluorophenyl)methyl]-6-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrole-3-carbonyl]-4H-chromen-3-one (PubChem CID 148953357) has the molecular formula C31H26F5NO3 and a molecular weight of 555.54 g/mol. Its IUPAC name is 6-[8b-[(4-fluorophenyl)methyl]-6-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrole-3-carbonyl]-4H-chromen-3-one.

Molecular Properties

• Compound Name: 6-[8b-[(4-fluorophenyl)methyl]-6-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrole-3-carbonyl]-4H-chromen-3-one
• PubChem CID: 148953357
• Molecular Formula: C31H26F5NO3
• Molecular Weight: 555.54 g/mol
• Exact Mass: 555.18
• IUPAC Name: 6-[8b-[(4-fluorophenyl)methyl]-6-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrole-3-carbonyl]-4H-chromen-3-one
• SMILES: CC(F)(c1ccc2c(c1)CC1N(C(=O)c3ccc4c(c3)CC(=O)CO4)CCC21Cc1ccc(F)cc1)C(F)(F)F
• InChI: InChI=1S/C31H26F5NO3/c1-29(33,31(34,35)36)22-5-8-25-20(13-22)15-27-30(25,16-18-2-6-23(32)7-3-18)10-11-37(27)28(39)19-4-9-26-21(12-19)14-24(38)17-40-26/h2-9,12-13,27H,10-11,14-17H2,1H3
• InChIKey: PQJHUQPBJHPITM-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.54
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 6-[8b-[(4-fluorophenyl)methyl]-6-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrole-3-carbonyl]-4H-chromen-3-one?

The IUPAC name of 6-[8b-[(4-fluorophenyl)methyl]-6-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrole-3-carbonyl]-4H-chromen-3-one (CID 148953357) is 6-[8b-[(4-fluorophenyl)methyl]-6-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrole-3-carbonyl]-4H-chromen-3-one.

What is the SMILES notation for 6-[8b-[(4-fluorophenyl)methyl]-6-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrole-3-carbonyl]-4H-chromen-3-one?

The canonical SMILES for 6-[8b-[(4-fluorophenyl)methyl]-6-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrole-3-carbonyl]-4H-chromen-3-one is CC(F)(c1ccc2c(c1)CC1N(C(=O)c3ccc4c(c3)CC(=O)CO4)CCC21Cc1ccc(F)cc1)C(F)(F)F.

What is the InChIKey of 6-[8b-[(4-fluorophenyl)methyl]-6-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrole-3-carbonyl]-4H-chromen-3-one?

The InChIKey is PQJHUQPBJHPITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F5NO3/c1-29(33,31(34,35)36)22-5-8-25-20(13-22)15-27-30(25,16-18-2-6-23(32)7-3-18)10-11-37(27)28(39)19-4-9-26-21(12-19)14-24(38)17-40-26/h2-9,12-13,27H,10-11,14-17H2,1H3.

What are the key properties of 6-[8b-[(4-fluorophenyl)methyl]-6-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrole-3-carbonyl]-4H-chromen-3-one?

6-[8b-[(4-fluorophenyl)methyl]-6-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrole-3-carbonyl]-4H-chromen-3-one has a molecular weight of 555.54 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8b-[(4-fluorophenyl)methyl]-6-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydroindeno[2,1-b]pyrrole-3-carbonyl]-4H-chromen-3-one is sourced from PubChem (CID 148953357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).