5-ethyl-1-[[2-fluoro-5-(2-oxopropyl)phenyl]methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide

C28H27FN2O5S — CID 58132751

About 5-ethyl-1-[[2-fluoro-5-(2-oxopropyl)phenyl]methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide

5-ethyl-1-[[2-fluoro-5-(2-oxopropyl)phenyl]methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide (PubChem CID 58132751) has the molecular formula C28H27FN2O5S and a molecular weight of 522.60 g/mol. Its IUPAC name is 5-ethyl-1-[[2-fluoro-5-(2-oxopropyl)phenyl]methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide.

Molecular Properties

• Compound Name: 5-ethyl-1-[[2-fluoro-5-(2-oxopropyl)phenyl]methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide
• PubChem CID: 58132751
• Molecular Formula: C28H27FN2O5S
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.16
• IUPAC Name: 5-ethyl-1-[[2-fluoro-5-(2-oxopropyl)phenyl]methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide
• SMILES: CCc1ccc2c(c1)c(C1=CC=CCC1=O)c(C(=O)NS(C)(=O)=O)n2Cc1cc(CC(C)=O)ccc1F
• InChI: InChI=1S/C28H27FN2O5S/c1-4-18-10-12-24-22(15-18)26(21-7-5-6-8-25(21)33)27(28(34)30-37(3,35)36)31(24)16-20-14-19(13-17(2)32)9-11-23(20)29/h5-7,9-12,14-15H,4,8,13,16H2,1-3H3,(H,30,34)
• InChIKey: ZUWVTYTUJGOKRB-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 102.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-[[2-fluoro-5-(2-oxopropyl)phenyl]methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide?

The IUPAC name of 5-ethyl-1-[[2-fluoro-5-(2-oxopropyl)phenyl]methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide (CID 58132751) is 5-ethyl-1-[[2-fluoro-5-(2-oxopropyl)phenyl]methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide.

What is the SMILES notation for 5-ethyl-1-[[2-fluoro-5-(2-oxopropyl)phenyl]methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide?

The canonical SMILES for 5-ethyl-1-[[2-fluoro-5-(2-oxopropyl)phenyl]methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide is CCc1ccc2c(c1)c(C1=CC=CCC1=O)c(C(=O)NS(C)(=O)=O)n2Cc1cc(CC(C)=O)ccc1F.

What is the InChIKey of 5-ethyl-1-[[2-fluoro-5-(2-oxopropyl)phenyl]methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide?

The InChIKey is ZUWVTYTUJGOKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O5S/c1-4-18-10-12-24-22(15-18)26(21-7-5-6-8-25(21)33)27(28(34)30-37(3,35)36)31(24)16-20-14-19(13-17(2)32)9-11-23(20)29/h5-7,9-12,14-15H,4,8,13,16H2,1-3H3,(H,30,34).

What are the key properties of 5-ethyl-1-[[2-fluoro-5-(2-oxopropyl)phenyl]methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide?

5-ethyl-1-[[2-fluoro-5-(2-oxopropyl)phenyl]methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide has a molecular weight of 522.60 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-1-[[2-fluoro-5-(2-oxopropyl)phenyl]methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide is sourced from PubChem (CID 58132751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).