N-[3-(1H-indol-3-yl)-1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]amino]propan-2-yl]-2,2-dimethylpropanamide

C31H36N6O3 — CID 20711306

About N-[3-(1H-indol-3-yl)-1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]amino]propan-2-yl]-2,2-dimethylpropanamide

N-[3-(1H-indol-3-yl)-1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]amino]propan-2-yl]-2,2-dimethylpropanamide (PubChem CID 20711306) has the molecular formula C31H36N6O3 and a molecular weight of 540.67 g/mol. Its IUPAC name is N-[3-(1H-indol-3-yl)-1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]amino]propan-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[3-(1H-indol-3-yl)-1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]amino]propan-2-yl]-2,2-dimethylpropanamide
• PubChem CID: 20711306
• Molecular Formula: C31H36N6O3
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.28
• IUPAC Name: N-[3-(1H-indol-3-yl)-1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]amino]propan-2-yl]-2,2-dimethylpropanamide
• SMILES: CC(C)(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1cn(C(C(=O)N2CCCC2)c2ccccc2)cn1
• InChI: InChI=1S/C31H36N6O3/c1-31(2,3)30(40)34-25(17-22-18-32-24-14-8-7-13-23(22)24)28(38)35-26-19-37(20-33-26)27(21-11-5-4-6-12-21)29(39)36-15-9-10-16-36/h4-8,11-14,18-20,25,27,32H,9-10,15-17H2,1-3H3,(H,34,40)(H,35,38)
• InChIKey: MNRIYICQAIJYLD-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 112.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-indol-3-yl)-1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]amino]propan-2-yl]-2,2-dimethylpropanamide?

The IUPAC name of N-[3-(1H-indol-3-yl)-1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]amino]propan-2-yl]-2,2-dimethylpropanamide (CID 20711306) is N-[3-(1H-indol-3-yl)-1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]amino]propan-2-yl]-2,2-dimethylpropanamide.

What is the SMILES notation for N-[3-(1H-indol-3-yl)-1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]amino]propan-2-yl]-2,2-dimethylpropanamide?

The canonical SMILES for N-[3-(1H-indol-3-yl)-1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]amino]propan-2-yl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1cn(C(C(=O)N2CCCC2)c2ccccc2)cn1.

What is the InChIKey of N-[3-(1H-indol-3-yl)-1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]amino]propan-2-yl]-2,2-dimethylpropanamide?

The InChIKey is MNRIYICQAIJYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O3/c1-31(2,3)30(40)34-25(17-22-18-32-24-14-8-7-13-23(22)24)28(38)35-26-19-37(20-33-26)27(21-11-5-4-6-12-21)29(39)36-15-9-10-16-36/h4-8,11-14,18-20,25,27,32H,9-10,15-17H2,1-3H3,(H,34,40)(H,35,38).

What are the key properties of N-[3-(1H-indol-3-yl)-1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]amino]propan-2-yl]-2,2-dimethylpropanamide?

N-[3-(1H-indol-3-yl)-1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]amino]propan-2-yl]-2,2-dimethylpropanamide has a molecular weight of 540.67 g/mol, XLogP of 4.29, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1H-indol-3-yl)-1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]amino]propan-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 20711306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).