2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1H-indol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide

C29H35F2N5O4S — CID 176791678

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1H-indol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
SMILESO=C(Nc1cc(N2CCC(F)(F)CC2)c2[nH]ccc2c1)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2
InChIInChI=1S/C29H35F2N5O4S/c30-29(31)8-13-36(14-9-29)25-19-22(17-20-3-10-32-26(20)25)33-27(38)23-2-1-21(34-41(39,40)16-15-37)18-24(23)35-11-6-28(4-5-28)7-12-35/h1-3,10,17-19,32,34,37H,4-9,11-16H2,(H,33,38)
InChIKeyJYDUTTSEFWTIRD-UHFFFAOYSA-N
MW587.69 g/mol
LogP4.77
Rot. Bonds8

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1H-indol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1H-indol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide (PubChem CID 176791678) has the molecular formula C29H35F2N5O4S and a molecular weight of 587.69 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1H-indol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1H-indol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
PubChem CID176791678
Molecular FormulaC29H35F2N5O4S
Molecular Weight587.69 g/mol
Exact Mass587.24
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1H-indol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
SMILESO=C(Nc1cc(N2CCC(F)(F)CC2)c2[nH]ccc2c1)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2
InChIInChI=1S/C29H35F2N5O4S/c30-29(31)8-13-36(14-9-29)25-19-22(17-20-3-10-32-26(20)25)33-27(38)23-2-1-21(34-41(39,40)16-15-37)18-24(23)35-11-6-28(4-5-28)7-12-35/h1-3,10,17-19,32,34,37H,4-9,11-16H2,(H,33,38)
InChIKeyJYDUTTSEFWTIRD-UHFFFAOYSA-N
XLogP4.77
TPSA117.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.69
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1H-indol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1H-indol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide (CID 176791678) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1H-indol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1H-indol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1H-indol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide is O=C(Nc1cc(N2CCC(F)(F)CC2)c2[nH]ccc2c1)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1H-indol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The InChIKey is JYDUTTSEFWTIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N5O4S/c30-29(31)8-13-36(14-9-29)25-19-22(17-20-3-10-32-26(20)25)33-27(38)23-2-1-21(34-41(39,40)16-15-37)18-24(23)35-11-6-28(4-5-28)7-12-35/h1-3,10,17-19,32,34,37H,4-9,11-16H2,(H,33,38).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1H-indol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1H-indol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide has a molecular weight of 587.69 g/mol, XLogP of 4.77, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1H-indol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide is sourced from PubChem (CID 176791678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).