3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(2-ethoxyphenyl)propanamide

C22H25BrN2O5S — CID 46506114

About 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(2-ethoxyphenyl)propanamide

3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(2-ethoxyphenyl)propanamide (PubChem CID 46506114) has the molecular formula C22H25BrN2O5S and a molecular weight of 509.42 g/mol. Its IUPAC name is 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(2-ethoxyphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(2-ethoxyphenyl)propanamide
• PubChem CID: 46506114
• Molecular Formula: C22H25BrN2O5S
• Molecular Weight: 509.42 g/mol
• Exact Mass: 508.07
• IUPAC Name: 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(2-ethoxyphenyl)propanamide
• SMILES: CCOc1ccccc1NC(=O)CCS(=O)(=O)c1cc2c(cc1Br)CCN2C(=O)CC
• InChI: InChI=1S/C22H25BrN2O5S/c1-3-22(27)25-11-9-15-13-16(23)20(14-18(15)25)31(28,29)12-10-21(26)24-17-7-5-6-8-19(17)30-4-2/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,24,26)
• InChIKey: VMYCNBOGQODYNG-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.42
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(2-ethoxyphenyl)propanamide?

The IUPAC name of 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(2-ethoxyphenyl)propanamide (CID 46506114) is 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(2-ethoxyphenyl)propanamide.

What is the SMILES notation for 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(2-ethoxyphenyl)propanamide?

The canonical SMILES for 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(2-ethoxyphenyl)propanamide is CCOc1ccccc1NC(=O)CCS(=O)(=O)c1cc2c(cc1Br)CCN2C(=O)CC.

What is the InChIKey of 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(2-ethoxyphenyl)propanamide?

The InChIKey is VMYCNBOGQODYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O5S/c1-3-22(27)25-11-9-15-13-16(23)20(14-18(15)25)31(28,29)12-10-21(26)24-17-7-5-6-8-19(17)30-4-2/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,24,26).

What are the key properties of 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(2-ethoxyphenyl)propanamide?

3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(2-ethoxyphenyl)propanamide has a molecular weight of 509.42 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]-N-(2-ethoxyphenyl)propanamide is sourced from PubChem (CID 46506114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).