3-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide

C24H27BrN2O4S — CID 3326941

About 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide

3-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide (PubChem CID 3326941) has the molecular formula C24H27BrN2O4S and a molecular weight of 519.46 g/mol. Its IUPAC name is 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide.

Molecular Properties

• Compound Name: 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
• PubChem CID: 3326941
• Molecular Formula: C24H27BrN2O4S
• Molecular Weight: 519.46 g/mol
• Exact Mass: 518.09
• IUPAC Name: 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
• SMILES: CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NC3CCCc4ccccc43)c21
• InChI: InChI=1S/C24H27BrN2O4S/c1-2-23(29)27-12-10-17-14-18(25)15-21(24(17)27)32(30,31)13-11-22(28)26-20-9-5-7-16-6-3-4-8-19(16)20/h3-4,6,8,14-15,20H,2,5,7,9-13H2,1H3,(H,26,28)
• InChIKey: TXMDRTSDDVPKOX-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 83.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.46
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide?

The IUPAC name of 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide (CID 3326941) is 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide.

What is the SMILES notation for 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide?

The canonical SMILES for 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide is CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NC3CCCc4ccccc43)c21.

What is the InChIKey of 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide?

The InChIKey is TXMDRTSDDVPKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN2O4S/c1-2-23(29)27-12-10-17-14-18(25)15-21(24(17)27)32(30,31)13-11-22(28)26-20-9-5-7-16-6-3-4-8-19(16)20/h3-4,6,8,14-15,20H,2,5,7,9-13H2,1H3,(H,26,28).

What are the key properties of 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide?

3-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide has a molecular weight of 519.46 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide is sourced from PubChem (CID 3326941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).