2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-yl]carbamoyl]phenyl]sulfamoyl]ethyl acetate

C32H39F2N5O5S — CID 176791836

About 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-yl]carbamoyl]phenyl]sulfamoyl]ethyl acetate

2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-yl]carbamoyl]phenyl]sulfamoyl]ethyl acetate (PubChem CID 176791836) has the molecular formula C32H39F2N5O5S and a molecular weight of 643.76 g/mol. Its IUPAC name is 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-yl]carbamoyl]phenyl]sulfamoyl]ethyl acetate.

Molecular Properties

• Compound Name: 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-yl]carbamoyl]phenyl]sulfamoyl]ethyl acetate
• PubChem CID: 176791836
• Molecular Formula: C32H39F2N5O5S
• Molecular Weight: 643.76 g/mol
• Exact Mass: 643.26
• IUPAC Name: 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-yl]carbamoyl]phenyl]sulfamoyl]ethyl acetate
• SMILES: CC(=O)OCCS(=O)(=O)Nc1ccc(C(=O)Nc2cc(N3CCC(F)(F)CC3)c3c(ccn3C)c2)c(N2CCC3(CC2)CC3)c1
• InChI: InChI=1S/C32H39F2N5O5S/c1-22(40)44-17-18-45(42,43)36-24-3-4-26(27(20-24)38-13-8-31(6-7-31)9-14-38)30(41)35-25-19-23-5-12-37(2)29(23)28(21-25)39-15-10-32(33,34)11-16-39/h3-5,12,19-21,36H,6-11,13-18H2,1-2H3,(H,35,41)
• InChIKey: SRYCBXSPMIEJSF-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 112.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.76
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-yl]carbamoyl]phenyl]sulfamoyl]ethyl acetate?

The IUPAC name of 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-yl]carbamoyl]phenyl]sulfamoyl]ethyl acetate (CID 176791836) is 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-yl]carbamoyl]phenyl]sulfamoyl]ethyl acetate.

What is the SMILES notation for 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-yl]carbamoyl]phenyl]sulfamoyl]ethyl acetate?

The canonical SMILES for 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-yl]carbamoyl]phenyl]sulfamoyl]ethyl acetate is CC(=O)OCCS(=O)(=O)Nc1ccc(C(=O)Nc2cc(N3CCC(F)(F)CC3)c3c(ccn3C)c2)c(N2CCC3(CC2)CC3)c1.

What is the InChIKey of 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-yl]carbamoyl]phenyl]sulfamoyl]ethyl acetate?

The InChIKey is SRYCBXSPMIEJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F2N5O5S/c1-22(40)44-17-18-45(42,43)36-24-3-4-26(27(20-24)38-13-8-31(6-7-31)9-14-38)30(41)35-25-19-23-5-12-37(2)29(23)28(21-25)39-15-10-32(33,34)11-16-39/h3-5,12,19-21,36H,6-11,13-18H2,1-2H3,(H,35,41).

What are the key properties of 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-yl]carbamoyl]phenyl]sulfamoyl]ethyl acetate?

2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-yl]carbamoyl]phenyl]sulfamoyl]ethyl acetate has a molecular weight of 643.76 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-yl]carbamoyl]phenyl]sulfamoyl]ethyl acetate is sourced from PubChem (CID 176791836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).