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

C30H32ClFN6O3 — CID 130300217

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

2-[3-acetyl-5-[2-(dimethylamino)pyrimidin-5-yl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide (PubChem CID 130300217) has the molecular formula C30H32ClFN6O3 and a molecular weight of 579.08 g/mol. Its IUPAC name is 2-[3-acetyl-5-[2-(dimethylamino)pyrimidin-5-yl]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-(dimethylamino)pyrimidin-5-yl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide
• PubChem CID: 130300217
• Molecular Formula: C30H32ClFN6O3
• Molecular Weight: 579.08 g/mol
• Exact Mass: 578.22
• IUPAC Name: 2-[3-acetyl-5-[2-(dimethylamino)pyrimidin-5-yl]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(-c3cnc(N(C)C)nc3)cc12
• InChI: InChI=1S/C30H32ClFN6O3/c1-18(2)38(16-27(40)33-12-21-7-6-8-25(31)29(21)32)28(41)17-37-15-24(19(3)39)23-11-20(9-10-26(23)37)22-13-34-30(35-14-22)36(4)5/h6-11,13-15,18H,12,16-17H2,1-5H3,(H,33,40)
• InChIKey: FXPYPWBQNCNOBB-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 100.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.08
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-[2-(dimethylamino)pyrimidin-5-yl]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-(dimethylamino)pyrimidin-5-yl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide (CID 130300217) is 2-[3-acetyl-5-[2-(dimethylamino)pyrimidin-5-yl]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-(dimethylamino)pyrimidin-5-yl]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-(dimethylamino)pyrimidin-5-yl]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(-c3cnc(N(C)C)nc3)cc12.

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

The InChIKey is FXPYPWBQNCNOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClFN6O3/c1-18(2)38(16-27(40)33-12-21-7-6-8-25(31)29(21)32)28(41)17-37-15-24(19(3)39)23-11-20(9-10-26(23)37)22-13-34-30(35-14-22)36(4)5/h6-11,13-15,18H,12,16-17H2,1-5H3,(H,33,40).

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

2-[3-acetyl-5-[2-(dimethylamino)pyrimidin-5-yl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide has a molecular weight of 579.08 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-acetyl-5-[2-(dimethylamino)pyrimidin-5-yl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 130300217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).