7-[5-amino-2-(trifluoromethoxy)phenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid

C29H23F3N2O4 — CID 25144196

About 7-[5-amino-2-(trifluoromethoxy)phenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid

7-[5-amino-2-(trifluoromethoxy)phenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid (PubChem CID 25144196) has the molecular formula C29H23F3N2O4 and a molecular weight of 520.51 g/mol. Its IUPAC name is 7-[5-amino-2-(trifluoromethoxy)phenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[5-amino-2-(trifluoromethoxy)phenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
• PubChem CID: 25144196
• Molecular Formula: C29H23F3N2O4
• Molecular Weight: 520.51 g/mol
• Exact Mass: 520.16
• IUPAC Name: 7-[5-amino-2-(trifluoromethoxy)phenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
• SMILES: Nc1ccc(OC(F)(F)F)c(-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)[nH]c23)c1
• InChI: InChI=1S/C29H23F3N2O4/c30-29(31,32)38-25-14-13-18(33)16-23(25)22-10-4-9-20-21(27(28(35)36)34-26(20)22)11-5-15-37-24-12-3-7-17-6-1-2-8-19(17)24/h1-4,6-10,12-14,16,34H,5,11,15,33H2,(H,35,36)
• InChIKey: QNSSQWDDGCOSON-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 97.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.51
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[5-amino-2-(trifluoromethoxy)phenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?

The IUPAC name of 7-[5-amino-2-(trifluoromethoxy)phenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid (CID 25144196) is 7-[5-amino-2-(trifluoromethoxy)phenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid.

What is the SMILES notation for 7-[5-amino-2-(trifluoromethoxy)phenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?

The canonical SMILES for 7-[5-amino-2-(trifluoromethoxy)phenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid is Nc1ccc(OC(F)(F)F)c(-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)[nH]c23)c1.

What is the InChIKey of 7-[5-amino-2-(trifluoromethoxy)phenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?

The InChIKey is QNSSQWDDGCOSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N2O4/c30-29(31,32)38-25-14-13-18(33)16-23(25)22-10-4-9-20-21(27(28(35)36)34-26(20)22)11-5-15-37-24-12-3-7-17-6-1-2-8-19(17)24/h1-4,6-10,12-14,16,34H,5,11,15,33H2,(H,35,36).

What are the key properties of 7-[5-amino-2-(trifluoromethoxy)phenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?

7-[5-amino-2-(trifluoromethoxy)phenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid has a molecular weight of 520.51 g/mol, XLogP of 7.18, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-amino-2-(trifluoromethoxy)phenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 25144196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).