4-[5-amino-6-ethanimidoyl-1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-3-cyanobenzoic acid

C29H25FN4O3 — CID 155734588

About 4-[5-amino-6-ethanimidoyl-1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-3-cyanobenzoic acid

4-[5-amino-6-ethanimidoyl-1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-3-cyanobenzoic acid (PubChem CID 155734588) has the molecular formula C29H25FN4O3 and a molecular weight of 496.54 g/mol. Its IUPAC name is 4-[5-amino-6-ethanimidoyl-1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-3-cyanobenzoic acid.

Molecular Properties

• Compound Name: 4-[5-amino-6-ethanimidoyl-1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-3-cyanobenzoic acid
• PubChem CID: 155734588
• Molecular Formula: C29H25FN4O3
• Molecular Weight: 496.54 g/mol
• Exact Mass: 496.19
• IUPAC Name: 4-[5-amino-6-ethanimidoyl-1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-3-cyanobenzoic acid
• SMILES: [H]/N=C(\C)c1cc2c(cc1N)c(-c1ccc(C(=O)O)cc1C#N)c(C1CCOCC1)n2-c1ccc(F)cc1
• InChI: InChI=1S/C29H25FN4O3/c1-16(32)23-14-26-24(13-25(23)33)27(22-7-2-18(29(35)36)12-19(22)15-31)28(17-8-10-37-11-9-17)34(26)21-5-3-20(30)4-6-21/h2-7,12-14,17,32H,8-11,33H2,1H3,(H,35,36)/b32-16+
• InChIKey: SZWBDDVVTCTHLE-KPGMTVGESA-N
• XLogP: 5.87
• TPSA: 125.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.54
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-6-ethanimidoyl-1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-3-cyanobenzoic acid?

The IUPAC name of 4-[5-amino-6-ethanimidoyl-1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-3-cyanobenzoic acid (CID 155734588) is 4-[5-amino-6-ethanimidoyl-1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-3-cyanobenzoic acid.

What is the SMILES notation for 4-[5-amino-6-ethanimidoyl-1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-3-cyanobenzoic acid?

The canonical SMILES for 4-[5-amino-6-ethanimidoyl-1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-3-cyanobenzoic acid is [H]/N=C(\C)c1cc2c(cc1N)c(-c1ccc(C(=O)O)cc1C#N)c(C1CCOCC1)n2-c1ccc(F)cc1.

What is the InChIKey of 4-[5-amino-6-ethanimidoyl-1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-3-cyanobenzoic acid?

The InChIKey is SZWBDDVVTCTHLE-KPGMTVGESA-N. The full InChI is InChI=1S/C29H25FN4O3/c1-16(32)23-14-26-24(13-25(23)33)27(22-7-2-18(29(35)36)12-19(22)15-31)28(17-8-10-37-11-9-17)34(26)21-5-3-20(30)4-6-21/h2-7,12-14,17,32H,8-11,33H2,1H3,(H,35,36)/b32-16+.

What are the key properties of 4-[5-amino-6-ethanimidoyl-1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-3-cyanobenzoic acid?

4-[5-amino-6-ethanimidoyl-1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-3-cyanobenzoic acid has a molecular weight of 496.54 g/mol, XLogP of 5.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-amino-6-ethanimidoyl-1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-3-cyanobenzoic acid is sourced from PubChem (CID 155734588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).