2-[[(1S)-2-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione

C29H27N3O5S — CID 98201704

About 2-[[(1S)-2-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione

2-[[(1S)-2-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione (PubChem CID 98201704) has the molecular formula C29H27N3O5S and a molecular weight of 529.62 g/mol. Its IUPAC name is 2-[[(1S)-2-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[(1S)-2-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
• PubChem CID: 98201704
• Molecular Formula: C29H27N3O5S
• Molecular Weight: 529.62 g/mol
• Exact Mass: 529.17
• IUPAC Name: 2-[[(1S)-2-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
• SMILES: CCC(=O)N1CCc2cc(S(=O)(=O)N3CCc4ccccc4[C@H]3CN3C(=O)c4ccccc4C3=O)ccc21
• InChI: InChI=1S/C29H27N3O5S/c1-2-27(33)30-15-13-20-17-21(11-12-25(20)30)38(36,37)32-16-14-19-7-3-4-8-22(19)26(32)18-31-28(34)23-9-5-6-10-24(23)29(31)35/h3-12,17,26H,2,13-16,18H2,1H3/t26-/m1/s1
• InChIKey: ICKRGSWXPJXGCP-AREMUKBSSA-N
• XLogP: 3.57
• TPSA: 95.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.62
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-2-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-[[(1S)-2-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione (CID 98201704) is 2-[[(1S)-2-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[[(1S)-2-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione?

The canonical SMILES for 2-[[(1S)-2-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione is CCC(=O)N1CCc2cc(S(=O)(=O)N3CCc4ccccc4[C@H]3CN3C(=O)c4ccccc4C3=O)ccc21.

What is the InChIKey of 2-[[(1S)-2-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione?

The InChIKey is ICKRGSWXPJXGCP-AREMUKBSSA-N. The full InChI is InChI=1S/C29H27N3O5S/c1-2-27(33)30-15-13-20-17-21(11-12-25(20)30)38(36,37)32-16-14-19-7-3-4-8-22(19)26(32)18-31-28(34)23-9-5-6-10-24(23)29(31)35/h3-12,17,26H,2,13-16,18H2,1H3/t26-/m1/s1.

What are the key properties of 2-[[(1S)-2-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione?

2-[[(1S)-2-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione has a molecular weight of 529.62 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S)-2-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 98201704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).