2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)-N-[1-methyl-7-[(2R)-2-methylmorpholin-4-yl]indol-5-yl]benzamide

C30H39N5O5S — CID 177373085

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)-N-[1-methyl-7-[(2R)-2-methylmorpholin-4-yl]indol-5-yl]benzamide
SMILESC[C@@H]1CN(c2cc(NC(=O)c3ccc(S(=O)(=O)NCCO)cc3N3CCC4(CC3)CC4)cc3ccn(C)c23)CCO1
InChIInChI=1S/C30H39N5O5S/c1-21-20-35(14-16-40-21)27-18-23(17-22-5-11-33(2)28(22)27)32-29(37)25-4-3-24(41(38,39)31-10-15-36)19-26(25)34-12-8-30(6-7-30)9-13-34/h3-5,11,17-19,21,31,36H,6-10,12-16,20H2,1-2H3,(H,32,37)/t21-/m1/s1
InChIKeyJBDSWICMZNHIEL-OAQYLSRUSA-N
MW581.74 g/mol
LogP3.31
Rot. Bonds8

About 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)-N-[1-methyl-7-[(2R)-2-methylmorpholin-4-yl]indol-5-yl]benzamide

2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)-N-[1-methyl-7-[(2R)-2-methylmorpholin-4-yl]indol-5-yl]benzamide (PubChem CID 177373085) has the molecular formula C30H39N5O5S and a molecular weight of 581.74 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)-N-[1-methyl-7-[(2R)-2-methylmorpholin-4-yl]indol-5-yl]benzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)-N-[1-methyl-7-[(2R)-2-methylmorpholin-4-yl]indol-5-yl]benzamide
PubChem CID177373085
Molecular FormulaC30H39N5O5S
Molecular Weight581.74 g/mol
Exact Mass581.27
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)-N-[1-methyl-7-[(2R)-2-methylmorpholin-4-yl]indol-5-yl]benzamide
SMILESC[C@@H]1CN(c2cc(NC(=O)c3ccc(S(=O)(=O)NCCO)cc3N3CCC4(CC3)CC4)cc3ccn(C)c23)CCO1
InChIInChI=1S/C30H39N5O5S/c1-21-20-35(14-16-40-21)27-18-23(17-22-5-11-33(2)28(22)27)32-29(37)25-4-3-24(41(38,39)31-10-15-36)19-26(25)34-12-8-30(6-7-30)9-13-34/h3-5,11,17-19,21,31,36H,6-10,12-16,20H2,1-2H3,(H,32,37)/t21-/m1/s1
InChIKeyJBDSWICMZNHIEL-OAQYLSRUSA-N
XLogP3.31
TPSA116.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.74
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)-N-[1-methyl-7-[(2R)-2-methylmorpholin-4-yl]indol-5-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)-N-[1-methyl-7-[(2R)-2-methylmorpholin-4-yl]indol-5-yl]benzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)-N-[1-methyl-7-[(2R)-2-methylmorpholin-4-yl]indol-5-yl]benzamide (CID 177373085) is 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)-N-[1-methyl-7-[(2R)-2-methylmorpholin-4-yl]indol-5-yl]benzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)-N-[1-methyl-7-[(2R)-2-methylmorpholin-4-yl]indol-5-yl]benzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)-N-[1-methyl-7-[(2R)-2-methylmorpholin-4-yl]indol-5-yl]benzamide is C[C@@H]1CN(c2cc(NC(=O)c3ccc(S(=O)(=O)NCCO)cc3N3CCC4(CC3)CC4)cc3ccn(C)c23)CCO1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)-N-[1-methyl-7-[(2R)-2-methylmorpholin-4-yl]indol-5-yl]benzamide?
The InChIKey is JBDSWICMZNHIEL-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H39N5O5S/c1-21-20-35(14-16-40-21)27-18-23(17-22-5-11-33(2)28(22)27)32-29(37)25-4-3-24(41(38,39)31-10-15-36)19-26(25)34-12-8-30(6-7-30)9-13-34/h3-5,11,17-19,21,31,36H,6-10,12-16,20H2,1-2H3,(H,32,37)/t21-/m1/s1.
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)-N-[1-methyl-7-[(2R)-2-methylmorpholin-4-yl]indol-5-yl]benzamide?
2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)-N-[1-methyl-7-[(2R)-2-methylmorpholin-4-yl]indol-5-yl]benzamide has a molecular weight of 581.74 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 8 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-[(2R)-2-methylmorpholin-4-yl]indol-5-yl]benzamide is sourced from PubChem (CID 177373085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).