2-[3-acetyl-5-(2-fluoro-4-pyridinyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide

C29H27ClF2N4O3 — CID 130299868

About 2-[3-acetyl-5-(2-fluoro-4-pyridinyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide

2-[3-acetyl-5-(2-fluoro-4-pyridinyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide (PubChem CID 130299868) has the molecular formula C29H27ClF2N4O3 and a molecular weight of 553.01 g/mol. Its IUPAC name is 2-[3-acetyl-5-(2-fluoro-4-pyridinyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[3-acetyl-5-(2-fluoro-4-pyridinyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide
• PubChem CID: 130299868
• Molecular Formula: C29H27ClF2N4O3
• Molecular Weight: 553.01 g/mol
• Exact Mass: 552.17
• IUPAC Name: 2-[3-acetyl-5-(2-fluoro-4-pyridinyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide
• SMILES: CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(-c3ccnc(F)c3)cc12
• InChI: InChI=1S/C29H27ClF2N4O3/c1-17(2)36(15-27(38)34-13-21-5-4-6-24(30)29(21)32)28(39)16-35-14-23(18(3)37)22-11-19(7-8-25(22)35)20-9-10-33-26(31)12-20/h4-12,14,17H,13,15-16H2,1-3H3,(H,34,38)
• InChIKey: LSNSJFJOZNDGEU-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.01
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-(2-fluoro-4-pyridinyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide?

The IUPAC name of 2-[3-acetyl-5-(2-fluoro-4-pyridinyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide (CID 130299868) is 2-[3-acetyl-5-(2-fluoro-4-pyridinyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide.

What is the SMILES notation for 2-[3-acetyl-5-(2-fluoro-4-pyridinyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide?

The canonical SMILES for 2-[3-acetyl-5-(2-fluoro-4-pyridinyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide is CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(-c3ccnc(F)c3)cc12.

What is the InChIKey of 2-[3-acetyl-5-(2-fluoro-4-pyridinyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide?

The InChIKey is LSNSJFJOZNDGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF2N4O3/c1-17(2)36(15-27(38)34-13-21-5-4-6-24(30)29(21)32)28(39)16-35-14-23(18(3)37)22-11-19(7-8-25(22)35)20-9-10-33-26(31)12-20/h4-12,14,17H,13,15-16H2,1-3H3,(H,34,38).

What are the key properties of 2-[3-acetyl-5-(2-fluoro-4-pyridinyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide?

2-[3-acetyl-5-(2-fluoro-4-pyridinyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide has a molecular weight of 553.01 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-acetyl-5-(2-fluoro-4-pyridinyl)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 130299868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).