2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4-fluoropiperidin-1-yl)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfamoyl)benzamide

C30H38FN5O4S — CID 176791759

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4-fluoropiperidin-1-yl)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfamoyl)benzamide
SMILESCn1ccc2cc(NC(=O)c3ccc(S(=O)(=O)NCCO)cc3N3CCC4(CC3)CC4)cc(N3CCC(F)CC3)c21
InChIInChI=1S/C30H38FN5O4S/c1-34-12-4-21-18-23(19-27(28(21)34)35-13-5-22(31)6-14-35)33-29(38)25-3-2-24(41(39,40)32-11-17-37)20-26(25)36-15-9-30(7-8-30)10-16-36/h2-4,12,18-20,22,32,37H,5-11,13-17H2,1H3,(H,33,38)
InChIKeyAAWIXLBGBKWRGJ-UHFFFAOYSA-N
MW583.73 g/mol
LogP4.02
Rot. Bonds8

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4-fluoropiperidin-1-yl)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfamoyl)benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4-fluoropiperidin-1-yl)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfamoyl)benzamide (PubChem CID 176791759) has the molecular formula C30H38FN5O4S and a molecular weight of 583.73 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4-fluoropiperidin-1-yl)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfamoyl)benzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4-fluoropiperidin-1-yl)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfamoyl)benzamide
PubChem CID176791759
Molecular FormulaC30H38FN5O4S
Molecular Weight583.73 g/mol
Exact Mass583.26
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4-fluoropiperidin-1-yl)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfamoyl)benzamide
SMILESCn1ccc2cc(NC(=O)c3ccc(S(=O)(=O)NCCO)cc3N3CCC4(CC3)CC4)cc(N3CCC(F)CC3)c21
InChIInChI=1S/C30H38FN5O4S/c1-34-12-4-21-18-23(19-27(28(21)34)35-13-5-22(31)6-14-35)33-29(38)25-3-2-24(41(39,40)32-11-17-37)20-26(25)36-15-9-30(7-8-30)10-16-36/h2-4,12,18-20,22,32,37H,5-11,13-17H2,1H3,(H,33,38)
InChIKeyAAWIXLBGBKWRGJ-UHFFFAOYSA-N
XLogP4.02
TPSA106.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.73
LogP ≤ 54.02
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-fluoropiperidin-1-yl)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfamoyl)benzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4-fluoropiperidin-1-yl)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfamoyl)benzamide (CID 176791759) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4-fluoropiperidin-1-yl)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfamoyl)benzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4-fluoropiperidin-1-yl)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfamoyl)benzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4-fluoropiperidin-1-yl)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfamoyl)benzamide is Cn1ccc2cc(NC(=O)c3ccc(S(=O)(=O)NCCO)cc3N3CCC4(CC3)CC4)cc(N3CCC(F)CC3)c21.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4-fluoropiperidin-1-yl)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfamoyl)benzamide?
The InChIKey is AAWIXLBGBKWRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN5O4S/c1-34-12-4-21-18-23(19-27(28(21)34)35-13-5-22(31)6-14-35)33-29(38)25-3-2-24(41(39,40)32-11-17-37)20-26(25)36-15-9-30(7-8-30)10-16-36/h2-4,12,18-20,22,32,37H,5-11,13-17H2,1H3,(H,33,38).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4-fluoropiperidin-1-yl)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfamoyl)benzamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4-fluoropiperidin-1-yl)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfamoyl)benzamide has a molecular weight of 583.73 g/mol, XLogP of 4.02, 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-fluoropiperidin-1-yl)-1-methylindol-5-yl]-4-(2-hydroxyethylsulfamoyl)benzamide is sourced from PubChem (CID 176791759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).