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

C30H37F2N5O4S — CID 176791810

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
SMILESCn1ccc2cc(NC(=O)c3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)cc(N3CCC(F)(F)CC3)c21
InChIInChI=1S/C30H37F2N5O4S/c1-35-11-4-21-18-23(20-26(27(21)35)37-14-9-30(31,32)10-15-37)33-28(39)24-3-2-22(34-42(40,41)17-16-38)19-25(24)36-12-7-29(5-6-29)8-13-36/h2-4,11,18-20,34,38H,5-10,12-17H2,1H3,(H,33,39)
InChIKeyVLRHCHVFRQLWRL-UHFFFAOYSA-N
MW601.72 g/mol
LogP4.78
Rot. Bonds8

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

2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide (PubChem CID 176791810) has the molecular formula C30H37F2N5O4S and a molecular weight of 601.72 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
PubChem CID176791810
Molecular FormulaC30H37F2N5O4S
Molecular Weight601.72 g/mol
Exact Mass601.25
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
SMILESCn1ccc2cc(NC(=O)c3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)cc(N3CCC(F)(F)CC3)c21
InChIInChI=1S/C30H37F2N5O4S/c1-35-11-4-21-18-23(20-26(27(21)35)37-14-9-30(31,32)10-15-37)33-28(39)24-3-2-22(34-42(40,41)17-16-38)19-25(24)36-12-7-29(5-6-29)8-13-36/h2-4,11,18-20,34,38H,5-10,12-17H2,1H3,(H,33,39)
InChIKeyVLRHCHVFRQLWRL-UHFFFAOYSA-N
XLogP4.78
TPSA106.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.72
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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)-1-methylindol-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)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide (CID 176791810) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-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)-1-methylindol-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)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide is Cn1ccc2cc(NC(=O)c3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)cc(N3CCC(F)(F)CC3)c21.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The InChIKey is VLRHCHVFRQLWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N5O4S/c1-35-11-4-21-18-23(20-26(27(21)35)37-14-9-30(31,32)10-15-37)33-28(39)24-3-2-22(34-42(40,41)17-16-38)19-25(24)36-12-7-29(5-6-29)8-13-36/h2-4,11,18-20,34,38H,5-10,12-17H2,1H3,(H,33,39).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide has a molecular weight of 601.72 g/mol, XLogP of 4.78, 8 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)-N-[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide is sourced from PubChem (CID 176791810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).