[1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-[3-(trifluoromethoxy)anilino]indol-2-yl] hydrogen carbonate

C36H29F3N2O6 — CID 118340049

About [1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-[3-(trifluoromethoxy)anilino]indol-2-yl] hydrogen carbonate

[1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-[3-(trifluoromethoxy)anilino]indol-2-yl] hydrogen carbonate (PubChem CID 118340049) has the molecular formula C36H29F3N2O6 and a molecular weight of 642.63 g/mol. Its IUPAC name is [1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-[3-(trifluoromethoxy)anilino]indol-2-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-[3-(trifluoromethoxy)anilino]indol-2-yl] hydrogen carbonate
• PubChem CID: 118340049
• Molecular Formula: C36H29F3N2O6
• Molecular Weight: 642.63 g/mol
• Exact Mass: 642.20
• IUPAC Name: [1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-[3-(trifluoromethoxy)anilino]indol-2-yl] hydrogen carbonate
• SMILES: O=C(O)Oc1c(Nc2cccc(OC(F)(F)F)c2)c2cc(OCc3ccccc3)ccc2n1CCCOc1cccc2ccccc12
• InChI: InChI=1S/C36H29F3N2O6/c37-36(38,39)47-28-14-7-13-26(21-28)40-33-30-22-27(45-23-24-9-2-1-3-10-24)17-18-31(30)41(34(33)46-35(42)43)19-8-20-44-32-16-6-12-25-11-4-5-15-29(25)32/h1-7,9-18,21-22,40H,8,19-20,23H2,(H,42,43)
• InChIKey: AGCMVODGAKQXPT-UHFFFAOYSA-N
• XLogP: 9.54
• TPSA: 91.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.63
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-[3-(trifluoromethoxy)anilino]indol-2-yl] hydrogen carbonate?

The IUPAC name of [1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-[3-(trifluoromethoxy)anilino]indol-2-yl] hydrogen carbonate (CID 118340049) is [1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-[3-(trifluoromethoxy)anilino]indol-2-yl] hydrogen carbonate.

What is the SMILES notation for [1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-[3-(trifluoromethoxy)anilino]indol-2-yl] hydrogen carbonate?

The canonical SMILES for [1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-[3-(trifluoromethoxy)anilino]indol-2-yl] hydrogen carbonate is O=C(O)Oc1c(Nc2cccc(OC(F)(F)F)c2)c2cc(OCc3ccccc3)ccc2n1CCCOc1cccc2ccccc12.

What is the InChIKey of [1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-[3-(trifluoromethoxy)anilino]indol-2-yl] hydrogen carbonate?

The InChIKey is AGCMVODGAKQXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29F3N2O6/c37-36(38,39)47-28-14-7-13-26(21-28)40-33-30-22-27(45-23-24-9-2-1-3-10-24)17-18-31(30)41(34(33)46-35(42)43)19-8-20-44-32-16-6-12-25-11-4-5-15-29(25)32/h1-7,9-18,21-22,40H,8,19-20,23H2,(H,42,43).

What are the key properties of [1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-[3-(trifluoromethoxy)anilino]indol-2-yl] hydrogen carbonate?

[1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-[3-(trifluoromethoxy)anilino]indol-2-yl] hydrogen carbonate has a molecular weight of 642.63 g/mol, XLogP of 9.54, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-[3-(trifluoromethoxy)anilino]indol-2-yl] hydrogen carbonate is sourced from PubChem (CID 118340049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).