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

C32H34F2N4O3 — CID 162554166

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

N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-[3-(cyclopentylcarbamoyl)phenyl]-2-(1,1-difluoroethoxy)benzamide (PubChem CID 162554166) has the molecular formula C32H34F2N4O3 and a molecular weight of 560.65 g/mol. Its IUPAC name is N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-[3-(cyclopentylcarbamoyl)phenyl]-2-(1,1-difluoroethoxy)benzamide.

Molecular Properties

• Compound Name: N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-[3-(cyclopentylcarbamoyl)phenyl]-2-(1,1-difluoroethoxy)benzamide
• PubChem CID: 162554166
• Molecular Formula: C32H34F2N4O3
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.26
• IUPAC Name: N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-[3-(cyclopentylcarbamoyl)phenyl]-2-(1,1-difluoroethoxy)benzamide
• SMILES: CC(F)(F)Oc1ccc(-c2cccc(C(=O)NC3CCCC3)c2)cc1C(=O)NC(CN)Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C32H34F2N4O3/c1-32(33,34)41-29-14-13-21(20-7-6-8-22(15-20)30(39)37-24-9-2-3-10-24)17-27(29)31(40)38-25(18-35)16-23-19-36-28-12-5-4-11-26(23)28/h4-8,11-15,17,19,24-25,36H,2-3,9-10,16,18,35H2,1H3,(H,37,39)(H,38,40)
• InChIKey: XMYNSGSBRGZWME-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 109.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	4
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]-5-[3-(cyclopentylcarbamoyl)phenyl]-2-(1,1-difluoroethoxy)benzamide?

The IUPAC name of N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-[3-(cyclopentylcarbamoyl)phenyl]-2-(1,1-difluoroethoxy)benzamide (CID 162554166) is N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-[3-(cyclopentylcarbamoyl)phenyl]-2-(1,1-difluoroethoxy)benzamide.

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

The canonical SMILES for N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-[3-(cyclopentylcarbamoyl)phenyl]-2-(1,1-difluoroethoxy)benzamide is CC(F)(F)Oc1ccc(-c2cccc(C(=O)NC3CCCC3)c2)cc1C(=O)NC(CN)Cc1c[nH]c2ccccc12.

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

The InChIKey is XMYNSGSBRGZWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F2N4O3/c1-32(33,34)41-29-14-13-21(20-7-6-8-22(15-20)30(39)37-24-9-2-3-10-24)17-27(29)31(40)38-25(18-35)16-23-19-36-28-12-5-4-11-26(23)28/h4-8,11-15,17,19,24-25,36H,2-3,9-10,16,18,35H2,1H3,(H,37,39)(H,38,40).

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

N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-[3-(cyclopentylcarbamoyl)phenyl]-2-(1,1-difluoroethoxy)benzamide has a molecular weight of 560.65 g/mol, XLogP of 5.80, 10 rotatable bonds, 4 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]-5-[3-(cyclopentylcarbamoyl)phenyl]-2-(1,1-difluoroethoxy)benzamide is sourced from PubChem (CID 162554166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).