2-[5-bromo-3-[2-(methylideneamino)acetyl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide

C25H25BrClFN4O3 — CID 161155487

About 2-[5-bromo-3-[2-(methylideneamino)acetyl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide

2-[5-bromo-3-[2-(methylideneamino)acetyl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide (PubChem CID 161155487) has the molecular formula C25H25BrClFN4O3 and a molecular weight of 563.86 g/mol. Its IUPAC name is 2-[5-bromo-3-[2-(methylideneamino)acetyl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[5-bromo-3-[2-(methylideneamino)acetyl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide
• PubChem CID: 161155487
• Molecular Formula: C25H25BrClFN4O3
• Molecular Weight: 563.86 g/mol
• Exact Mass: 562.08
• IUPAC Name: 2-[5-bromo-3-[2-(methylideneamino)acetyl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide
• SMILES: C=NCC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(Br)cc12
• InChI: InChI=1S/C25H25BrClFN4O3/c1-15(2)32(13-23(34)30-10-16-5-4-6-20(27)25(16)28)24(35)14-31-12-19(22(33)11-29-3)18-9-17(26)7-8-21(18)31/h4-9,12,15H,3,10-11,13-14H2,1-2H3,(H,30,34)
• InChIKey: UPFWVSUIIIPVBM-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 83.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.86
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-3-[2-(methylideneamino)acetyl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide?

The IUPAC name of 2-[5-bromo-3-[2-(methylideneamino)acetyl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide (CID 161155487) is 2-[5-bromo-3-[2-(methylideneamino)acetyl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide.

What is the SMILES notation for 2-[5-bromo-3-[2-(methylideneamino)acetyl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide?

The canonical SMILES for 2-[5-bromo-3-[2-(methylideneamino)acetyl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide is C=NCC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(Br)cc12.

What is the InChIKey of 2-[5-bromo-3-[2-(methylideneamino)acetyl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide?

The InChIKey is UPFWVSUIIIPVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrClFN4O3/c1-15(2)32(13-23(34)30-10-16-5-4-6-20(27)25(16)28)24(35)14-31-12-19(22(33)11-29-3)18-9-17(26)7-8-21(18)31/h4-9,12,15H,3,10-11,13-14H2,1-2H3,(H,30,34).

What are the key properties of 2-[5-bromo-3-[2-(methylideneamino)acetyl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide?

2-[5-bromo-3-[2-(methylideneamino)acetyl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide has a molecular weight of 563.86 g/mol, XLogP of 4.63, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-bromo-3-[2-(methylideneamino)acetyl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 161155487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).