1-[(3-fluorophenyl)methyl]-3-methylindole-2-carboxamide;1-[(3-fluorophenyl)methyl]-6-(trifluoromethyl)indole-2-carboxylic acid

C34H26F5N3O3 — CID 158253261

About 1-[(3-fluorophenyl)methyl]-3-methylindole-2-carboxamide;1-[(3-fluorophenyl)methyl]-6-(trifluoromethyl)indole-2-carboxylic acid

1-[(3-fluorophenyl)methyl]-3-methylindole-2-carboxamide;1-[(3-fluorophenyl)methyl]-6-(trifluoromethyl)indole-2-carboxylic acid (PubChem CID 158253261) has the molecular formula C34H26F5N3O3 and a molecular weight of 619.59 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-3-methylindole-2-carboxamide;1-[(3-fluorophenyl)methyl]-6-(trifluoromethyl)indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(3-fluorophenyl)methyl]-3-methylindole-2-carboxamide;1-[(3-fluorophenyl)methyl]-6-(trifluoromethyl)indole-2-carboxylic acid
• PubChem CID: 158253261
• Molecular Formula: C34H26F5N3O3
• Molecular Weight: 619.59 g/mol
• Exact Mass: 619.19
• IUPAC Name: 1-[(3-fluorophenyl)methyl]-3-methylindole-2-carboxamide;1-[(3-fluorophenyl)methyl]-6-(trifluoromethyl)indole-2-carboxylic acid
• SMILES: Cc1c(C(N)=O)n(Cc2cccc(F)c2)c2ccccc12.O=C(O)c1cc2ccc(C(F)(F)F)cc2n1Cc1cccc(F)c1
• InChI: InChI=1S/C17H11F4NO2.C17H15FN2O/c18-13-3-1-2-10(6-13)9-22-14-8-12(17(19,20)21)5-4-11(14)7-15(22)16(23)24;1-11-14-7-2-3-8-15(14)20(16(11)17(19)21)10-12-5-4-6-13(18)9-12/h1-8H,9H2,(H,23,24);2-9H,10H2,1H3,(H2,19,21)
• InChIKey: GGYWQNNWRJGXFQ-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 90.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.59
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-3-methylindole-2-carboxamide;1-[(3-fluorophenyl)methyl]-6-(trifluoromethyl)indole-2-carboxylic acid?

The IUPAC name of 1-[(3-fluorophenyl)methyl]-3-methylindole-2-carboxamide;1-[(3-fluorophenyl)methyl]-6-(trifluoromethyl)indole-2-carboxylic acid (CID 158253261) is 1-[(3-fluorophenyl)methyl]-3-methylindole-2-carboxamide;1-[(3-fluorophenyl)methyl]-6-(trifluoromethyl)indole-2-carboxylic acid.

What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-3-methylindole-2-carboxamide;1-[(3-fluorophenyl)methyl]-6-(trifluoromethyl)indole-2-carboxylic acid?

The canonical SMILES for 1-[(3-fluorophenyl)methyl]-3-methylindole-2-carboxamide;1-[(3-fluorophenyl)methyl]-6-(trifluoromethyl)indole-2-carboxylic acid is Cc1c(C(N)=O)n(Cc2cccc(F)c2)c2ccccc12.O=C(O)c1cc2ccc(C(F)(F)F)cc2n1Cc1cccc(F)c1.

What is the InChIKey of 1-[(3-fluorophenyl)methyl]-3-methylindole-2-carboxamide;1-[(3-fluorophenyl)methyl]-6-(trifluoromethyl)indole-2-carboxylic acid?

The InChIKey is GGYWQNNWRJGXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F4NO2.C17H15FN2O/c18-13-3-1-2-10(6-13)9-22-14-8-12(17(19,20)21)5-4-11(14)7-15(22)16(23)24;1-11-14-7-2-3-8-15(14)20(16(11)17(19)21)10-12-5-4-6-13(18)9-12/h1-8H,9H2,(H,23,24);2-9H,10H2,1H3,(H2,19,21).

What are the key properties of 1-[(3-fluorophenyl)methyl]-3-methylindole-2-carboxamide;1-[(3-fluorophenyl)methyl]-6-(trifluoromethyl)indole-2-carboxylic acid?

1-[(3-fluorophenyl)methyl]-3-methylindole-2-carboxamide;1-[(3-fluorophenyl)methyl]-6-(trifluoromethyl)indole-2-carboxylic acid has a molecular weight of 619.59 g/mol, XLogP of 7.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-fluorophenyl)methyl]-3-methylindole-2-carboxamide;1-[(3-fluorophenyl)methyl]-6-(trifluoromethyl)indole-2-carboxylic acid is sourced from PubChem (CID 158253261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).