5-(3,4-difluorophenyl)-N-[(3R)-1-hydroxy-3-(1H-indol-3-yl)butan-2-yl]-2-propoxybenzamide

C28H28F2N2O3 — CID 90994248

About 5-(3,4-difluorophenyl)-N-[(3R)-1-hydroxy-3-(1H-indol-3-yl)butan-2-yl]-2-propoxybenzamide

5-(3,4-difluorophenyl)-N-[(3R)-1-hydroxy-3-(1H-indol-3-yl)butan-2-yl]-2-propoxybenzamide (PubChem CID 90994248) has the molecular formula C28H28F2N2O3 and a molecular weight of 478.54 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-N-[(3R)-1-hydroxy-3-(1H-indol-3-yl)butan-2-yl]-2-propoxybenzamide.

Molecular Properties

• Compound Name: 5-(3,4-difluorophenyl)-N-[(3R)-1-hydroxy-3-(1H-indol-3-yl)butan-2-yl]-2-propoxybenzamide
• PubChem CID: 90994248
• Molecular Formula: C28H28F2N2O3
• Molecular Weight: 478.54 g/mol
• Exact Mass: 478.21
• IUPAC Name: 5-(3,4-difluorophenyl)-N-[(3R)-1-hydroxy-3-(1H-indol-3-yl)butan-2-yl]-2-propoxybenzamide
• SMILES: CCCOc1ccc(-c2ccc(F)c(F)c2)cc1C(=O)NC(CO)[C@H](C)c1c[nH]c2ccccc12
• InChI: InChI=1S/C28H28F2N2O3/c1-3-12-35-27-11-9-18(19-8-10-23(29)24(30)14-19)13-21(27)28(34)32-26(16-33)17(2)22-15-31-25-7-5-4-6-20(22)25/h4-11,13-15,17,26,31,33H,3,12,16H2,1-2H3,(H,32,34)/t17-,26?/m1/s1
• InChIKey: SNBAMRWMYVQBAM-SIHBAMTISA-N
• XLogP: 5.80
• TPSA: 74.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.54
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)-N-[(3R)-1-hydroxy-3-(1H-indol-3-yl)butan-2-yl]-2-propoxybenzamide?

The IUPAC name of 5-(3,4-difluorophenyl)-N-[(3R)-1-hydroxy-3-(1H-indol-3-yl)butan-2-yl]-2-propoxybenzamide (CID 90994248) is 5-(3,4-difluorophenyl)-N-[(3R)-1-hydroxy-3-(1H-indol-3-yl)butan-2-yl]-2-propoxybenzamide.

What is the SMILES notation for 5-(3,4-difluorophenyl)-N-[(3R)-1-hydroxy-3-(1H-indol-3-yl)butan-2-yl]-2-propoxybenzamide?

The canonical SMILES for 5-(3,4-difluorophenyl)-N-[(3R)-1-hydroxy-3-(1H-indol-3-yl)butan-2-yl]-2-propoxybenzamide is CCCOc1ccc(-c2ccc(F)c(F)c2)cc1C(=O)NC(CO)[C@H](C)c1c[nH]c2ccccc12.

What is the InChIKey of 5-(3,4-difluorophenyl)-N-[(3R)-1-hydroxy-3-(1H-indol-3-yl)butan-2-yl]-2-propoxybenzamide?

The InChIKey is SNBAMRWMYVQBAM-SIHBAMTISA-N. The full InChI is InChI=1S/C28H28F2N2O3/c1-3-12-35-27-11-9-18(19-8-10-23(29)24(30)14-19)13-21(27)28(34)32-26(16-33)17(2)22-15-31-25-7-5-4-6-20(22)25/h4-11,13-15,17,26,31,33H,3,12,16H2,1-2H3,(H,32,34)/t17-,26?/m1/s1.

What are the key properties of 5-(3,4-difluorophenyl)-N-[(3R)-1-hydroxy-3-(1H-indol-3-yl)butan-2-yl]-2-propoxybenzamide?

5-(3,4-difluorophenyl)-N-[(3R)-1-hydroxy-3-(1H-indol-3-yl)butan-2-yl]-2-propoxybenzamide has a molecular weight of 478.54 g/mol, XLogP of 5.80, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-difluorophenyl)-N-[(3R)-1-hydroxy-3-(1H-indol-3-yl)butan-2-yl]-2-propoxybenzamide is sourced from PubChem (CID 90994248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).