3-[9b-[(3-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3-oxopropanoic acid

C25H24F5NO3 — CID 122676242

About 3-[9b-[(3-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3-oxopropanoic acid

3-[9b-[(3-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3-oxopropanoic acid (PubChem CID 122676242) has the molecular formula C25H24F5NO3 and a molecular weight of 481.46 g/mol. Its IUPAC name is 3-[9b-[(3-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[9b-[(3-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3-oxopropanoic acid
• PubChem CID: 122676242
• Molecular Formula: C25H24F5NO3
• Molecular Weight: 481.46 g/mol
• Exact Mass: 481.17
• IUPAC Name: 3-[9b-[(3-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3-oxopropanoic acid
• SMILES: CC(F)(c1ccc2c(c1)CCC1N(C(=O)CC(=O)O)CCC21Cc1cccc(F)c1)C(F)(F)F
• InChI: InChI=1S/C25H24F5NO3/c1-23(27,25(28,29)30)17-6-7-19-16(12-17)5-8-20-24(19,14-15-3-2-4-18(26)11-15)9-10-31(20)21(32)13-22(33)34/h2-4,6-7,11-12,20H,5,8-10,13-14H2,1H3,(H,33,34)
• InChIKey: MIAFOTOHJHUHTK-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.46
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[9b-[(3-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3-oxopropanoic acid?

The IUPAC name of 3-[9b-[(3-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3-oxopropanoic acid (CID 122676242) is 3-[9b-[(3-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3-oxopropanoic acid.

What is the SMILES notation for 3-[9b-[(3-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3-oxopropanoic acid?

The canonical SMILES for 3-[9b-[(3-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3-oxopropanoic acid is CC(F)(c1ccc2c(c1)CCC1N(C(=O)CC(=O)O)CCC21Cc1cccc(F)c1)C(F)(F)F.

What is the InChIKey of 3-[9b-[(3-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3-oxopropanoic acid?

The InChIKey is MIAFOTOHJHUHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F5NO3/c1-23(27,25(28,29)30)17-6-7-19-16(12-17)5-8-20-24(19,14-15-3-2-4-18(26)11-15)9-10-31(20)21(32)13-22(33)34/h2-4,6-7,11-12,20H,5,8-10,13-14H2,1H3,(H,33,34).

What are the key properties of 3-[9b-[(3-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3-oxopropanoic acid?

3-[9b-[(3-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3-oxopropanoic acid has a molecular weight of 481.46 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9b-[(3-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3-oxopropanoic acid is sourced from PubChem (CID 122676242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).