2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[(2R)-octan-2-yl]acetamide

C26H31N3O2 — CID 7343349

About 2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[(2R)-octan-2-yl]acetamide

2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[(2R)-octan-2-yl]acetamide (PubChem CID 7343349) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[(2R)-octan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[(2R)-octan-2-yl]acetamide
• PubChem CID: 7343349
• Molecular Formula: C26H31N3O2
• Molecular Weight: 417.55 g/mol
• Exact Mass: 417.24
• IUPAC Name: 2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[(2R)-octan-2-yl]acetamide
• SMILES: CCCCCC[C@@H](C)NC(=O)CN1C(=O)c2ccccc2[C@H]1c1c[nH]c2ccccc12
• InChI: InChI=1S/C26H31N3O2/c1-3-4-5-6-11-18(2)28-24(30)17-29-25(20-13-7-8-14-21(20)26(29)31)22-16-27-23-15-10-9-12-19(22)23/h7-10,12-16,18,25,27H,3-6,11,17H2,1-2H3,(H,28,30)/t18-,25+/m1/s1
• InChIKey: RJDOYMNHOACIKQ-CJAUYULYSA-N
• XLogP: 5.19
• TPSA: 65.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.55
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[(2R)-octan-2-yl]acetamide?

The IUPAC name of 2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[(2R)-octan-2-yl]acetamide (CID 7343349) is 2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[(2R)-octan-2-yl]acetamide.

What is the SMILES notation for 2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[(2R)-octan-2-yl]acetamide?

The canonical SMILES for 2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[(2R)-octan-2-yl]acetamide is CCCCCC[C@@H](C)NC(=O)CN1C(=O)c2ccccc2[C@H]1c1c[nH]c2ccccc12.

What is the InChIKey of 2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[(2R)-octan-2-yl]acetamide?

The InChIKey is RJDOYMNHOACIKQ-CJAUYULYSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-3-4-5-6-11-18(2)28-24(30)17-29-25(20-13-7-8-14-21(20)26(29)31)22-16-27-23-15-10-9-12-19(22)23/h7-10,12-16,18,25,27H,3-6,11,17H2,1-2H3,(H,28,30)/t18-,25+/m1/s1.

What are the key properties of 2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[(2R)-octan-2-yl]acetamide?

2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[(2R)-octan-2-yl]acetamide has a molecular weight of 417.55 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[(2R)-octan-2-yl]acetamide is sourced from PubChem (CID 7343349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).