2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(2-oxo-1-propan-2-yl-3H-indol-6-yl)benzamide

C27H34N4O3S — CID 170791666

About 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(2-oxo-1-propan-2-yl-3H-indol-6-yl)benzamide

2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(2-oxo-1-propan-2-yl-3H-indol-6-yl)benzamide (PubChem CID 170791666) has the molecular formula C27H34N4O3S and a molecular weight of 494.66 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(2-oxo-1-propan-2-yl-3H-indol-6-yl)benzamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(2-oxo-1-propan-2-yl-3H-indol-6-yl)benzamide
• PubChem CID: 170791666
• Molecular Formula: C27H34N4O3S
• Molecular Weight: 494.66 g/mol
• Exact Mass: 494.24
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(2-oxo-1-propan-2-yl-3H-indol-6-yl)benzamide
• SMILES: CC(C)N1C(=O)Cc2ccc(NC(=O)c3ccc(NSCCO)cc3N3CCC4(CC3)CC4)cc21
• InChI: InChI=1S/C27H34N4O3S/c1-18(2)31-23-16-20(4-3-19(23)15-25(31)33)28-26(34)22-6-5-21(29-35-14-13-32)17-24(22)30-11-9-27(7-8-27)10-12-30/h3-6,16-18,29,32H,7-15H2,1-2H3,(H,28,34)
• InChIKey: JRVJMAXLSZEBBZ-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 84.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.66
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(2-oxo-1-propan-2-yl-3H-indol-6-yl)benzamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(2-oxo-1-propan-2-yl-3H-indol-6-yl)benzamide (CID 170791666) is 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(2-oxo-1-propan-2-yl-3H-indol-6-yl)benzamide.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(2-oxo-1-propan-2-yl-3H-indol-6-yl)benzamide?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(2-oxo-1-propan-2-yl-3H-indol-6-yl)benzamide is CC(C)N1C(=O)Cc2ccc(NC(=O)c3ccc(NSCCO)cc3N3CCC4(CC3)CC4)cc21.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(2-oxo-1-propan-2-yl-3H-indol-6-yl)benzamide?

The InChIKey is JRVJMAXLSZEBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3S/c1-18(2)31-23-16-20(4-3-19(23)15-25(31)33)28-26(34)22-6-5-21(29-35-14-13-32)17-24(22)30-11-9-27(7-8-27)10-12-30/h3-6,16-18,29,32H,7-15H2,1-2H3,(H,28,34).

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(2-oxo-1-propan-2-yl-3H-indol-6-yl)benzamide?

2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(2-oxo-1-propan-2-yl-3H-indol-6-yl)benzamide has a molecular weight of 494.66 g/mol, XLogP of 4.67, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-(2-oxo-1-propan-2-yl-3H-indol-6-yl)benzamide is sourced from PubChem (CID 170791666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).