2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)-N-[1-methyl-7-(3,3,3-trifluoropropoxy)-2,3-dihydroindol-5-yl]benzamide

About 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)-N-[1-methyl-7-(3,3,3-trifluoropropoxy)-2,3-dihydroindol-5-yl]benzamide

2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)-N-[1-methyl-7-(3,3,3-trifluoropropoxy)-2,3-dihydroindol-5-yl]benzamide (PubChem CID 177373076) has the molecular formula C28H35F3N4O5S and a molecular weight of 596.67 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)-N-[1-methyl-7-(3,3,3-trifluoropropoxy)-2,3-dihydroindol-5-yl]benzamide.

Molecular Properties

Compound Name	2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)-N-[1-methyl-7-(3,3,3-trifluoropropoxy)-2,3-dihydroindol-5-yl]benzamide
PubChem CID	177373076
Molecular Formula	C28H35F3N4O5S
Molecular Weight	596.67 g/mol
Exact Mass	596.23
IUPAC Name	2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)-N-[1-methyl-7-(3,3,3-trifluoropropoxy)-2,3-dihydroindol-5-yl]benzamide
SMILES	CN1CCc2cc(NC(=O)c3ccc(S(=O)(=O)NCCO)cc3N3CCC4(CC3)CC4)cc(OCCC(F)(F)F)c21
InChI	InChI=1S/C28H35F3N4O5S/c1-34-11-4-19-16-20(17-24(25(19)34)40-15-9-28(29,30)31)33-26(37)22-3-2-21(41(38,39)32-10-14-36)18-23(22)35-12-7-27(5-6-27)8-13-35/h2-3,16-18,32,36H,4-15H2,1H3,(H,33,37)
InChIKey	DFPKTRPQXZZOOI-UHFFFAOYSA-N
XLogP	3.91
TPSA	111.21 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.67
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)-N-[1-methyl-7-(3,3,3-trifluoropropoxy)-2,3-dihydroindol-5-yl]benzamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)-N-[1-methyl-7-(3,3,3-trifluoropropoxy)-2,3-dihydroindol-5-yl]benzamide (CID 177373076) is 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)-N-[1-methyl-7-(3,3,3-trifluoropropoxy)-2,3-dihydroindol-5-yl]benzamide.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)-N-[1-methyl-7-(3,3,3-trifluoropropoxy)-2,3-dihydroindol-5-yl]benzamide?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)-N-[1-methyl-7-(3,3,3-trifluoropropoxy)-2,3-dihydroindol-5-yl]benzamide is CN1CCc2cc(NC(=O)c3ccc(S(=O)(=O)NCCO)cc3N3CCC4(CC3)CC4)cc(OCCC(F)(F)F)c21.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)-N-[1-methyl-7-(3,3,3-trifluoropropoxy)-2,3-dihydroindol-5-yl]benzamide?

The InChIKey is DFPKTRPQXZZOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N4O5S/c1-34-11-4-19-16-20(17-24(25(19)34)40-15-9-28(29,30)31)33-26(37)22-3-2-21(41(38,39)32-10-14-36)18-23(22)35-12-7-27(5-6-27)8-13-35/h2-3,16-18,32,36H,4-15H2,1H3,(H,33,37).

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)-N-[1-methyl-7-(3,3,3-trifluoropropoxy)-2,3-dihydroindol-5-yl]benzamide?

2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)-N-[1-methyl-7-(3,3,3-trifluoropropoxy)-2,3-dihydroindol-5-yl]benzamide has a molecular weight of 596.67 g/mol, XLogP of 3.91, 10 rotatable bonds, 3 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)-4-(2-hydroxyethylsulfamoyl)-N-[1-methyl-7-(3,3,3-trifluoropropoxy)-2,3-dihydroindol-5-yl]benzamide is sourced from PubChem (CID 177373076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).