2-fluoro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-propylbenzamide

C30H29F4N3O2 — CID 3568033

About 2-fluoro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-propylbenzamide

2-fluoro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-propylbenzamide (PubChem CID 3568033) has the molecular formula C30H29F4N3O2 and a molecular weight of 539.57 g/mol. Its IUPAC name is 2-fluoro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-propylbenzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-propylbenzamide
• PubChem CID: 3568033
• Molecular Formula: C30H29F4N3O2
• Molecular Weight: 539.57 g/mol
• Exact Mass: 539.22
• IUPAC Name: 2-fluoro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-propylbenzamide
• SMILES: CCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccccc1F
• InChI: InChI=1S/C30H29F4N3O2/c1-2-16-37(29(39)25-8-3-5-9-26(25)31)20-28(38)36(19-21-11-13-23(14-12-21)30(32,33)34)17-15-22-18-35-27-10-6-4-7-24(22)27/h3-14,18,35H,2,15-17,19-20H2,1H3
• InChIKey: MSPMNJRJKAGRMD-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 56.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.57
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-propylbenzamide?

The IUPAC name of 2-fluoro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-propylbenzamide (CID 3568033) is 2-fluoro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-propylbenzamide.

What is the SMILES notation for 2-fluoro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-propylbenzamide?

The canonical SMILES for 2-fluoro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-propylbenzamide is CCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccccc1F.

What is the InChIKey of 2-fluoro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-propylbenzamide?

The InChIKey is MSPMNJRJKAGRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F4N3O2/c1-2-16-37(29(39)25-8-3-5-9-26(25)31)20-28(38)36(19-21-11-13-23(14-12-21)30(32,33)34)17-15-22-18-35-27-10-6-4-7-24(22)27/h3-14,18,35H,2,15-17,19-20H2,1H3.

What are the key properties of 2-fluoro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-propylbenzamide?

2-fluoro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-propylbenzamide has a molecular weight of 539.57 g/mol, XLogP of 6.45, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-propylbenzamide is sourced from PubChem (CID 3568033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).