1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-[3-(trifluoromethoxy)anilino]indole-2-carboxylic acid

C36H29F3N2O5 — CID 67316609

About 1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-[3-(trifluoromethoxy)anilino]indole-2-carboxylic acid

1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-[3-(trifluoromethoxy)anilino]indole-2-carboxylic acid (PubChem CID 67316609) has the molecular formula C36H29F3N2O5 and a molecular weight of 626.63 g/mol. Its IUPAC name is 1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-[3-(trifluoromethoxy)anilino]indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-[3-(trifluoromethoxy)anilino]indole-2-carboxylic acid
• PubChem CID: 67316609
• Molecular Formula: C36H29F3N2O5
• Molecular Weight: 626.63 g/mol
• Exact Mass: 626.20
• IUPAC Name: 1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-[3-(trifluoromethoxy)anilino]indole-2-carboxylic acid
• SMILES: O=C(O)c1c(Nc2cccc(OC(F)(F)F)c2)c2cc(OCc3ccccc3)ccc2n1CCCOc1cccc2ccccc12
• InChI: InChI=1S/C36H29F3N2O5/c37-36(38,39)46-28-14-7-13-26(21-28)40-33-30-22-27(45-23-24-9-2-1-3-10-24)17-18-31(30)41(34(33)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: YBSKSOUQRVUZPF-UHFFFAOYSA-N
• XLogP: 9.18
• TPSA: 81.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.63
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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]indole-2-carboxylic acid?

The IUPAC name of 1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-[3-(trifluoromethoxy)anilino]indole-2-carboxylic acid (CID 67316609) is 1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-[3-(trifluoromethoxy)anilino]indole-2-carboxylic acid.

What is the SMILES notation for 1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-[3-(trifluoromethoxy)anilino]indole-2-carboxylic acid?

The canonical SMILES for 1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-[3-(trifluoromethoxy)anilino]indole-2-carboxylic acid is O=C(O)c1c(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]indole-2-carboxylic acid?

The InChIKey is YBSKSOUQRVUZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29F3N2O5/c37-36(38,39)46-28-14-7-13-26(21-28)40-33-30-22-27(45-23-24-9-2-1-3-10-24)17-18-31(30)41(34(33)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]indole-2-carboxylic acid?

1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-[3-(trifluoromethoxy)anilino]indole-2-carboxylic acid has a molecular weight of 626.63 g/mol, XLogP of 9.18, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-[3-(trifluoromethoxy)anilino]indole-2-carboxylic acid is sourced from PubChem (CID 67316609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).