2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-spiro[2H-[1,4]dioxino[2,3-b]pyridine-3,4'-piperidine]-1'-ylpropan-2-ol;propan-2-ol

C32H35F3N4O6 — CID 159208926

IUPAC2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-spiro[2H-[1,4]dioxino[2,3-b]pyridine-3,4'-piperidine]-1'-ylpropan-2-ol;propan-2-ol
SMILESCC(C)O.O=[N+]([O-])c1ccc2c(C(O)(CN3CCC4(CC3)COc3cccnc3O4)C(F)(F)F)cn(Cc3ccccc3)c2c1
InChIInChI=1S/C29H27F3N4O5.C3H8O/c30-29(31,32)28(37,18-34-13-10-27(11-14-34)19-40-25-7-4-12-33-26(25)41-27)23-17-35(16-20-5-2-1-3-6-20)24-15-21(36(38)39)8-9-22(23)24;1-3(2)4/h1-9,12,15,17,37H,10-11,13-14,16,18-19H2;3-4H,1-2H3
InChIKeyKQFXBVPJVJFSDY-UHFFFAOYSA-N
MW628.65 g/mol
LogP5.44
Rot. Bonds6

About 2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-spiro[2H-[1,4]dioxino[2,3-b]pyridine-3,4'-piperidine]-1'-ylpropan-2-ol;propan-2-ol

2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-spiro[2H-[1,4]dioxino[2,3-b]pyridine-3,4'-piperidine]-1'-ylpropan-2-ol;propan-2-ol (PubChem CID 159208926) has the molecular formula C32H35F3N4O6 and a molecular weight of 628.65 g/mol. Its IUPAC name is 2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-spiro[2H-[1,4]dioxino[2,3-b]pyridine-3,4'-piperidine]-1'-ylpropan-2-ol;propan-2-ol.

Molecular Properties

Compound Name2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-spiro[2H-[1,4]dioxino[2,3-b]pyridine-3,4'-piperidine]-1'-ylpropan-2-ol;propan-2-ol
PubChem CID159208926
Molecular FormulaC32H35F3N4O6
Molecular Weight628.65 g/mol
Exact Mass628.25
IUPAC Name2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-spiro[2H-[1,4]dioxino[2,3-b]pyridine-3,4'-piperidine]-1'-ylpropan-2-ol;propan-2-ol
SMILESCC(C)O.O=[N+]([O-])c1ccc2c(C(O)(CN3CCC4(CC3)COc3cccnc3O4)C(F)(F)F)cn(Cc3ccccc3)c2c1
InChIInChI=1S/C29H27F3N4O5.C3H8O/c30-29(31,32)28(37,18-34-13-10-27(11-14-34)19-40-25-7-4-12-33-26(25)41-27)23-17-35(16-20-5-2-1-3-6-20)24-15-21(36(38)39)8-9-22(23)24;1-3(2)4/h1-9,12,15,17,37H,10-11,13-14,16,18-19H2;3-4H,1-2H3
InChIKeyKQFXBVPJVJFSDY-UHFFFAOYSA-N
XLogP5.44
TPSA123.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.65
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-spiro[2H-[1,4]dioxino[2,3-b]pyridine-3,4'-piperidine]-1'-ylpropan-2-ol;propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-spiro[2H-[1,4]dioxino[2,3-b]pyridine-3,4'-piperidine]-1'-ylpropan-2-ol;propan-2-ol?
The IUPAC name of 2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-spiro[2H-[1,4]dioxino[2,3-b]pyridine-3,4'-piperidine]-1'-ylpropan-2-ol;propan-2-ol (CID 159208926) is 2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-spiro[2H-[1,4]dioxino[2,3-b]pyridine-3,4'-piperidine]-1'-ylpropan-2-ol;propan-2-ol.
What is the SMILES notation for 2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-spiro[2H-[1,4]dioxino[2,3-b]pyridine-3,4'-piperidine]-1'-ylpropan-2-ol;propan-2-ol?
The canonical SMILES for 2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-spiro[2H-[1,4]dioxino[2,3-b]pyridine-3,4'-piperidine]-1'-ylpropan-2-ol;propan-2-ol is CC(C)O.O=[N+]([O-])c1ccc2c(C(O)(CN3CCC4(CC3)COc3cccnc3O4)C(F)(F)F)cn(Cc3ccccc3)c2c1.
What is the InChIKey of 2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-spiro[2H-[1,4]dioxino[2,3-b]pyridine-3,4'-piperidine]-1'-ylpropan-2-ol;propan-2-ol?
The InChIKey is KQFXBVPJVJFSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O5.C3H8O/c30-29(31,32)28(37,18-34-13-10-27(11-14-34)19-40-25-7-4-12-33-26(25)41-27)23-17-35(16-20-5-2-1-3-6-20)24-15-21(36(38)39)8-9-22(23)24;1-3(2)4/h1-9,12,15,17,37H,10-11,13-14,16,18-19H2;3-4H,1-2H3.
What are the key properties of 2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-spiro[2H-[1,4]dioxino[2,3-b]pyridine-3,4'-piperidine]-1'-ylpropan-2-ol;propan-2-ol?
2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-spiro[2H-[1,4]dioxino[2,3-b]pyridine-3,4'-piperidine]-1'-ylpropan-2-ol;propan-2-ol has a molecular weight of 628.65 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-spiro[2H-[1,4]dioxino[2,3-b]pyridine-3,4'-piperidine]-1'-ylpropan-2-ol;propan-2-ol is sourced from PubChem (CID 159208926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).