2-(6-azaspiro[2.5]octan-6-yl)-N-(4,4-difluoro-1'-methyl-2'-oxospiro[cyclohexane-1,3'-indole]-5'-yl)-4-(ethylsulfonylamino)benzamide

C30H36F2N4O4S — CID 171798133

About 2-(6-azaspiro[2.5]octan-6-yl)-N-(4,4-difluoro-1'-methyl-2'-oxospiro[cyclohexane-1,3'-indole]-5'-yl)-4-(ethylsulfonylamino)benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-(4,4-difluoro-1'-methyl-2'-oxospiro[cyclohexane-1,3'-indole]-5'-yl)-4-(ethylsulfonylamino)benzamide (PubChem CID 171798133) has the molecular formula C30H36F2N4O4S and a molecular weight of 586.71 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-(4,4-difluoro-1'-methyl-2'-oxospiro[cyclohexane-1,3'-indole]-5'-yl)-4-(ethylsulfonylamino)benzamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-(4,4-difluoro-1'-methyl-2'-oxospiro[cyclohexane-1,3'-indole]-5'-yl)-4-(ethylsulfonylamino)benzamide
• PubChem CID: 171798133
• Molecular Formula: C30H36F2N4O4S
• Molecular Weight: 586.71 g/mol
• Exact Mass: 586.24
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-(4,4-difluoro-1'-methyl-2'-oxospiro[cyclohexane-1,3'-indole]-5'-yl)-4-(ethylsulfonylamino)benzamide
• SMILES: CCS(=O)(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)C2(CCC(F)(F)CC2)C(=O)N3C)c(N2CCC3(CC2)CC3)c1
• InChI: InChI=1S/C30H36F2N4O4S/c1-3-41(39,40)34-21-4-6-22(25(19-21)36-16-14-28(8-9-28)15-17-36)26(37)33-20-5-7-24-23(18-20)29(27(38)35(24)2)10-12-30(31,32)13-11-29/h4-7,18-19,34H,3,8-17H2,1-2H3,(H,33,37)
• InChIKey: FNVQGDHGMVPLFM-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.71
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-(4,4-difluoro-1'-methyl-2'-oxospiro[cyclohexane-1,3'-indole]-5'-yl)-4-(ethylsulfonylamino)benzamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-(4,4-difluoro-1'-methyl-2'-oxospiro[cyclohexane-1,3'-indole]-5'-yl)-4-(ethylsulfonylamino)benzamide (CID 171798133) is 2-(6-azaspiro[2.5]octan-6-yl)-N-(4,4-difluoro-1'-methyl-2'-oxospiro[cyclohexane-1,3'-indole]-5'-yl)-4-(ethylsulfonylamino)benzamide.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-(4,4-difluoro-1'-methyl-2'-oxospiro[cyclohexane-1,3'-indole]-5'-yl)-4-(ethylsulfonylamino)benzamide?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-(4,4-difluoro-1'-methyl-2'-oxospiro[cyclohexane-1,3'-indole]-5'-yl)-4-(ethylsulfonylamino)benzamide is CCS(=O)(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)C2(CCC(F)(F)CC2)C(=O)N3C)c(N2CCC3(CC2)CC3)c1.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-(4,4-difluoro-1'-methyl-2'-oxospiro[cyclohexane-1,3'-indole]-5'-yl)-4-(ethylsulfonylamino)benzamide?

The InChIKey is FNVQGDHGMVPLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N4O4S/c1-3-41(39,40)34-21-4-6-22(25(19-21)36-16-14-28(8-9-28)15-17-36)26(37)33-20-5-7-24-23(18-20)29(27(38)35(24)2)10-12-30(31,32)13-11-29/h4-7,18-19,34H,3,8-17H2,1-2H3,(H,33,37).

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-(4,4-difluoro-1'-methyl-2'-oxospiro[cyclohexane-1,3'-indole]-5'-yl)-4-(ethylsulfonylamino)benzamide?

2-(6-azaspiro[2.5]octan-6-yl)-N-(4,4-difluoro-1'-methyl-2'-oxospiro[cyclohexane-1,3'-indole]-5'-yl)-4-(ethylsulfonylamino)benzamide has a molecular weight of 586.71 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-(4,4-difluoro-1'-methyl-2'-oxospiro[cyclohexane-1,3'-indole]-5'-yl)-4-(ethylsulfonylamino)benzamide is sourced from PubChem (CID 171798133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).