N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylindole-5-carboxamide

C30H37F2N5O4S — CID 177373100

About N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylindole-5-carboxamide

N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylindole-5-carboxamide (PubChem CID 177373100) has the molecular formula C30H37F2N5O4S and a molecular weight of 601.72 g/mol. Its IUPAC name is N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylindole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylindole-5-carboxamide
• PubChem CID: 177373100
• Molecular Formula: C30H37F2N5O4S
• Molecular Weight: 601.72 g/mol
• Exact Mass: 601.25
• IUPAC Name: N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylindole-5-carboxamide
• SMILES: Cn1ccc2cc(C(=O)Nc3ccc(S(=O)(=O)NCCO)cc3N3CCC4(CC3)CC4)cc(N3CCC(F)(F)CC3)c21
• InChI: InChI=1S/C30H37F2N5O4S/c1-35-12-4-21-18-22(19-26(27(21)35)37-15-9-30(31,32)10-16-37)28(39)34-24-3-2-23(42(40,41)33-11-17-38)20-25(24)36-13-7-29(5-6-29)8-14-36/h2-4,12,18-20,33,38H,5-11,13-17H2,1H3,(H,34,39)
• InChIKey: DPQIZXKBLQLGGZ-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 106.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.72
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylindole-5-carboxamide?

The IUPAC name of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylindole-5-carboxamide (CID 177373100) is N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylindole-5-carboxamide.

What is the SMILES notation for N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylindole-5-carboxamide?

The canonical SMILES for N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylindole-5-carboxamide is Cn1ccc2cc(C(=O)Nc3ccc(S(=O)(=O)NCCO)cc3N3CCC4(CC3)CC4)cc(N3CCC(F)(F)CC3)c21.

What is the InChIKey of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylindole-5-carboxamide?

The InChIKey is DPQIZXKBLQLGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N5O4S/c1-35-12-4-21-18-22(19-26(27(21)35)37-15-9-30(31,32)10-16-37)28(39)34-24-3-2-23(42(40,41)33-11-17-38)20-25(24)36-13-7-29(5-6-29)8-14-36/h2-4,12,18-20,33,38H,5-11,13-17H2,1H3,(H,34,39).

What are the key properties of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylindole-5-carboxamide?

N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylindole-5-carboxamide has a molecular weight of 601.72 g/mol, XLogP of 4.32, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylindole-5-carboxamide is sourced from PubChem (CID 177373100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).