3-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide

C23H25BrN2O6S — CID 98186397

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

3-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide (PubChem CID 98186397) has the molecular formula C23H25BrN2O6S and a molecular weight of 537.43 g/mol. Its IUPAC name is 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide.

Molecular Properties

• Compound Name: 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
• PubChem CID: 98186397
• Molecular Formula: C23H25BrN2O6S
• Molecular Weight: 537.43 g/mol
• Exact Mass: 536.06
• IUPAC Name: 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
• SMILES: CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NC[C@H]3COc4ccccc4O3)c21
• InChI: InChI=1S/C23H25BrN2O6S/c1-2-22(28)26-9-7-15-11-16(24)12-20(23(15)26)33(29,30)10-8-21(27)25-13-17-14-31-18-5-3-4-6-19(18)32-17/h3-6,11-12,17H,2,7-10,13-14H2,1H3,(H,25,27)/t17-/m0/s1
• InChIKey: SQXPXXJMYZTZAR-KRWDZBQOSA-N
• XLogP: 2.87
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.43
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide (CID 98186397) is 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide.

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

The canonical SMILES for 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide is CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NC[C@H]3COc4ccccc4O3)c21.

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

The InChIKey is SQXPXXJMYZTZAR-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25BrN2O6S/c1-2-22(28)26-9-7-15-11-16(24)12-20(23(15)26)33(29,30)10-8-21(27)25-13-17-14-31-18-5-3-4-6-19(18)32-17/h3-6,11-12,17H,2,7-10,13-14H2,1H3,(H,25,27)/t17-/m0/s1.

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

3-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide has a molecular weight of 537.43 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide is sourced from PubChem (CID 98186397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).