[3-[3-(5-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-2-yl] hydrogen carbonate

C28H26FN3O4 — CID 130274338

About [3-[3-(5-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-2-yl] hydrogen carbonate

[3-[3-(5-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-2-yl] hydrogen carbonate (PubChem CID 130274338) has the molecular formula C28H26FN3O4 and a molecular weight of 487.53 g/mol. Its IUPAC name is [3-[3-(5-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-2-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [3-[3-(5-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-2-yl] hydrogen carbonate
• PubChem CID: 130274338
• Molecular Formula: C28H26FN3O4
• Molecular Weight: 487.53 g/mol
• Exact Mass: 487.19
• IUPAC Name: [3-[3-(5-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-2-yl] hydrogen carbonate
• SMILES: Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cccc4c(F)cccc34)c(OC(=O)O)[nH]c12
• InChI: InChI=1S/C28H26FN3O4/c1-16-25(17(2)32(3)31-16)22-11-4-10-20-21(27(30-26(20)22)36-28(33)34)12-7-15-35-24-14-6-8-18-19(24)9-5-13-23(18)29/h4-6,8-11,13-14,30H,7,12,15H2,1-3H3,(H,33,34)
• InChIKey: ODKKZNYKXINHIT-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 89.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.53
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[3-(5-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-2-yl] hydrogen carbonate?

The IUPAC name of [3-[3-(5-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-2-yl] hydrogen carbonate (CID 130274338) is [3-[3-(5-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-2-yl] hydrogen carbonate.

What is the SMILES notation for [3-[3-(5-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-2-yl] hydrogen carbonate?

The canonical SMILES for [3-[3-(5-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-2-yl] hydrogen carbonate is Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cccc4c(F)cccc34)c(OC(=O)O)[nH]c12.

What is the InChIKey of [3-[3-(5-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-2-yl] hydrogen carbonate?

The InChIKey is ODKKZNYKXINHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O4/c1-16-25(17(2)32(3)31-16)22-11-4-10-20-21(27(30-26(20)22)36-28(33)34)12-7-15-35-24-14-6-8-18-19(24)9-5-13-23(18)29/h4-6,8-11,13-14,30H,7,12,15H2,1-3H3,(H,33,34).

What are the key properties of [3-[3-(5-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-2-yl] hydrogen carbonate?

[3-[3-(5-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-2-yl] hydrogen carbonate has a molecular weight of 487.53 g/mol, XLogP of 6.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-(5-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-2-yl] hydrogen carbonate is sourced from PubChem (CID 130274338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).