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

C24H25BrN2O6S — CID 98197500

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

3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide (PubChem CID 98197500) has the molecular formula C24H25BrN2O6S and a molecular weight of 549.44 g/mol. Its IUPAC name is 3-[[5-bromo-1-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
• PubChem CID: 98197500
• Molecular Formula: C24H25BrN2O6S
• Molecular Weight: 549.44 g/mol
• Exact Mass: 548.06
• IUPAC Name: 3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
• SMILES: O=C(CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2)NC[C@H]1COc2ccccc2O1
• InChI: InChI=1S/C24H25BrN2O6S/c25-17-11-16-7-9-27(24(29)15-5-6-15)23(16)21(12-17)34(30,31)10-8-22(28)26-13-18-14-32-19-3-1-2-4-20(19)33-18/h1-4,11-12,15,18H,5-10,13-14H2,(H,26,28)/t18-/m0/s1
• InChIKey: DFUVTXJIALRMTA-SFHVURJKSA-N
• XLogP: 2.87
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.44
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-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide (CID 98197500) is 3-[[5-bromo-1-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide is O=C(CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2)NC[C@H]1COc2ccccc2O1.

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

The InChIKey is DFUVTXJIALRMTA-SFHVURJKSA-N. The full InChI is InChI=1S/C24H25BrN2O6S/c25-17-11-16-7-9-27(24(29)15-5-6-15)23(16)21(12-17)34(30,31)10-8-22(28)26-13-18-14-32-19-3-1-2-4-20(19)33-18/h1-4,11-12,15,18H,5-10,13-14H2,(H,26,28)/t18-/m0/s1.

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

3-[[5-bromo-1-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide has a molecular weight of 549.44 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-(cyclopropanecarbonyl)-2,3-dihydroindol-7-yl]sulfonyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide is sourced from PubChem (CID 98197500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).