1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-cyclopropyl-3-formylindole-5-carboxamide

C27H26ClFN4O4 — CID 166894252

About 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-cyclopropyl-3-formylindole-5-carboxamide

1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-cyclopropyl-3-formylindole-5-carboxamide (PubChem CID 166894252) has the molecular formula C27H26ClFN4O4 and a molecular weight of 524.98 g/mol. Its IUPAC name is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-cyclopropyl-3-formylindole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-cyclopropyl-3-formylindole-5-carboxamide
• PubChem CID: 166894252
• Molecular Formula: C27H26ClFN4O4
• Molecular Weight: 524.98 g/mol
• Exact Mass: 524.16
• IUPAC Name: 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-cyclopropyl-3-formylindole-5-carboxamide
• SMILES: O=Cc1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(C(=O)NC3CC3)cc12
• InChI: InChI=1S/C27H26ClFN4O4/c28-22-3-1-2-17(26(22)29)11-30-24(35)13-33(20-7-8-20)25(36)14-32-12-18(15-34)21-10-16(4-9-23(21)32)27(37)31-19-5-6-19/h1-4,9-10,12,15,19-20H,5-8,11,13-14H2,(H,30,35)(H,31,37)
• InChIKey: YJQUFDTUXGGFPG-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 100.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.98
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-cyclopropyl-3-formylindole-5-carboxamide?

The IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-cyclopropyl-3-formylindole-5-carboxamide (CID 166894252) is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-cyclopropyl-3-formylindole-5-carboxamide.

What is the SMILES notation for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-cyclopropyl-3-formylindole-5-carboxamide?

The canonical SMILES for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-cyclopropyl-3-formylindole-5-carboxamide is O=Cc1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(C(=O)NC3CC3)cc12.

What is the InChIKey of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-cyclopropyl-3-formylindole-5-carboxamide?

The InChIKey is YJQUFDTUXGGFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN4O4/c28-22-3-1-2-17(26(22)29)11-30-24(35)13-33(20-7-8-20)25(36)14-32-12-18(15-34)21-10-16(4-9-23(21)32)27(37)31-19-5-6-19/h1-4,9-10,12,15,19-20H,5-8,11,13-14H2,(H,30,35)(H,31,37).

What are the key properties of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-cyclopropyl-3-formylindole-5-carboxamide?

1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-cyclopropyl-3-formylindole-5-carboxamide has a molecular weight of 524.98 g/mol, XLogP of 3.45, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-cyclopropyl-3-formylindole-5-carboxamide is sourced from PubChem (CID 166894252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).