2-(6-azaspiro[2.5]octan-6-yl)-N-(1-tert-butylsulfonyl-2,3,3-trimethyl-2H-indol-6-yl)-4-(2-hydroxyethylsulfonyl)benzamide

C31H43N3O6S2 — CID 170791438

About 2-(6-azaspiro[2.5]octan-6-yl)-N-(1-tert-butylsulfonyl-2,3,3-trimethyl-2H-indol-6-yl)-4-(2-hydroxyethylsulfonyl)benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-(1-tert-butylsulfonyl-2,3,3-trimethyl-2H-indol-6-yl)-4-(2-hydroxyethylsulfonyl)benzamide (PubChem CID 170791438) has the molecular formula C31H43N3O6S2 and a molecular weight of 617.83 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-(1-tert-butylsulfonyl-2,3,3-trimethyl-2H-indol-6-yl)-4-(2-hydroxyethylsulfonyl)benzamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-(1-tert-butylsulfonyl-2,3,3-trimethyl-2H-indol-6-yl)-4-(2-hydroxyethylsulfonyl)benzamide
• PubChem CID: 170791438
• Molecular Formula: C31H43N3O6S2
• Molecular Weight: 617.83 g/mol
• Exact Mass: 617.26
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-(1-tert-butylsulfonyl-2,3,3-trimethyl-2H-indol-6-yl)-4-(2-hydroxyethylsulfonyl)benzamide
• SMILES: CC1N(S(=O)(=O)C(C)(C)C)c2cc(NC(=O)c3ccc(S(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)ccc2C1(C)C
• InChI: InChI=1S/C31H43N3O6S2/c1-21-30(5,6)25-10-7-22(19-27(25)34(21)42(39,40)29(2,3)4)32-28(36)24-9-8-23(41(37,38)18-17-35)20-26(24)33-15-13-31(11-12-31)14-16-33/h7-10,19-21,35H,11-18H2,1-6H3,(H,32,36)
• InChIKey: JWTYDICLMNUXGS-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 124.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.83
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-(1-tert-butylsulfonyl-2,3,3-trimethyl-2H-indol-6-yl)-4-(2-hydroxyethylsulfonyl)benzamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-(1-tert-butylsulfonyl-2,3,3-trimethyl-2H-indol-6-yl)-4-(2-hydroxyethylsulfonyl)benzamide (CID 170791438) is 2-(6-azaspiro[2.5]octan-6-yl)-N-(1-tert-butylsulfonyl-2,3,3-trimethyl-2H-indol-6-yl)-4-(2-hydroxyethylsulfonyl)benzamide.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-(1-tert-butylsulfonyl-2,3,3-trimethyl-2H-indol-6-yl)-4-(2-hydroxyethylsulfonyl)benzamide?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-(1-tert-butylsulfonyl-2,3,3-trimethyl-2H-indol-6-yl)-4-(2-hydroxyethylsulfonyl)benzamide is CC1N(S(=O)(=O)C(C)(C)C)c2cc(NC(=O)c3ccc(S(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)ccc2C1(C)C.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-(1-tert-butylsulfonyl-2,3,3-trimethyl-2H-indol-6-yl)-4-(2-hydroxyethylsulfonyl)benzamide?

The InChIKey is JWTYDICLMNUXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O6S2/c1-21-30(5,6)25-10-7-22(19-27(25)34(21)42(39,40)29(2,3)4)32-28(36)24-9-8-23(41(37,38)18-17-35)20-26(24)33-15-13-31(11-12-31)14-16-33/h7-10,19-21,35H,11-18H2,1-6H3,(H,32,36).

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-(1-tert-butylsulfonyl-2,3,3-trimethyl-2H-indol-6-yl)-4-(2-hydroxyethylsulfonyl)benzamide?

2-(6-azaspiro[2.5]octan-6-yl)-N-(1-tert-butylsulfonyl-2,3,3-trimethyl-2H-indol-6-yl)-4-(2-hydroxyethylsulfonyl)benzamide has a molecular weight of 617.83 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-(1-tert-butylsulfonyl-2,3,3-trimethyl-2H-indol-6-yl)-4-(2-hydroxyethylsulfonyl)benzamide is sourced from PubChem (CID 170791438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).