N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-(1,1-difluoroethoxy)-5-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide

C31H32F2N4O3 — CID 162554164

About N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-(1,1-difluoroethoxy)-5-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide

N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-(1,1-difluoroethoxy)-5-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide (PubChem CID 162554164) has the molecular formula C31H32F2N4O3 and a molecular weight of 546.62 g/mol. Its IUPAC name is N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-(1,1-difluoroethoxy)-5-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-(1,1-difluoroethoxy)-5-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide
• PubChem CID: 162554164
• Molecular Formula: C31H32F2N4O3
• Molecular Weight: 546.62 g/mol
• Exact Mass: 546.24
• IUPAC Name: N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-(1,1-difluoroethoxy)-5-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide
• SMILES: CC(F)(F)Oc1ccc(-c2cccc(C(=O)N3CCCC3)c2)cc1C(=O)NC(CN)Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C31H32F2N4O3/c1-31(32,33)40-28-12-11-21(20-7-6-8-22(15-20)30(39)37-13-4-5-14-37)17-26(28)29(38)36-24(18-34)16-23-19-35-27-10-3-2-9-25(23)27/h2-3,6-12,15,17,19,24,35H,4-5,13-14,16,18,34H2,1H3,(H,36,38)
• InChIKey: ZPPBNGSEOBKFIG-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 100.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.62
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-(1,1-difluoroethoxy)-5-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide?

The IUPAC name of N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-(1,1-difluoroethoxy)-5-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide (CID 162554164) is N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-(1,1-difluoroethoxy)-5-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide.

What is the SMILES notation for N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-(1,1-difluoroethoxy)-5-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide?

The canonical SMILES for N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-(1,1-difluoroethoxy)-5-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide is CC(F)(F)Oc1ccc(-c2cccc(C(=O)N3CCCC3)c2)cc1C(=O)NC(CN)Cc1c[nH]c2ccccc12.

What is the InChIKey of N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-(1,1-difluoroethoxy)-5-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide?

The InChIKey is ZPPBNGSEOBKFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N4O3/c1-31(32,33)40-28-12-11-21(20-7-6-8-22(15-20)30(39)37-13-4-5-14-37)17-26(28)29(38)36-24(18-34)16-23-19-35-27-10-3-2-9-25(23)27/h2-3,6-12,15,17,19,24,35H,4-5,13-14,16,18,34H2,1H3,(H,36,38).

What are the key properties of N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-(1,1-difluoroethoxy)-5-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide?

N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-(1,1-difluoroethoxy)-5-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide has a molecular weight of 546.62 g/mol, XLogP of 5.36, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-2-(1,1-difluoroethoxy)-5-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide is sourced from PubChem (CID 162554164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).