2-oxo-1'-[2-[(2-oxo-1-propan-2-yl-3H-indol-5-yl)oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-5-carbonitrile

C26H28N4O3 — CID 168997797

IUPAC2-oxo-1'-[2-[(2-oxo-1-propan-2-yl-3H-indol-5-yl)oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-5-carbonitrile
SMILESCC(C)N1C(=O)Cc2cc(OCCN3CCC4(CC3)C(=O)Nc3ccc(C#N)cc34)ccc21
InChIInChI=1S/C26H28N4O3/c1-17(2)30-23-6-4-20(14-19(23)15-24(30)31)33-12-11-29-9-7-26(8-10-29)21-13-18(16-27)3-5-22(21)28-25(26)32/h3-6,13-14,17H,7-12,15H2,1-2H3,(H,28,32)
InChIKeyIAZZGGBULVYLER-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.22
Rot. Bonds5

About 2-oxo-1'-[2-[(2-oxo-1-propan-2-yl-3H-indol-5-yl)oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-5-carbonitrile

2-oxo-1'-[2-[(2-oxo-1-propan-2-yl-3H-indol-5-yl)oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-5-carbonitrile (PubChem CID 168997797) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-oxo-1'-[2-[(2-oxo-1-propan-2-yl-3H-indol-5-yl)oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-5-carbonitrile.

Molecular Properties

Compound Name2-oxo-1'-[2-[(2-oxo-1-propan-2-yl-3H-indol-5-yl)oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-5-carbonitrile
PubChem CID168997797
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name2-oxo-1'-[2-[(2-oxo-1-propan-2-yl-3H-indol-5-yl)oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-5-carbonitrile
SMILESCC(C)N1C(=O)Cc2cc(OCCN3CCC4(CC3)C(=O)Nc3ccc(C#N)cc34)ccc21
InChIInChI=1S/C26H28N4O3/c1-17(2)30-23-6-4-20(14-19(23)15-24(30)31)33-12-11-29-9-7-26(8-10-29)21-13-18(16-27)3-5-22(21)28-25(26)32/h3-6,13-14,17H,7-12,15H2,1-2H3,(H,28,32)
InChIKeyIAZZGGBULVYLER-UHFFFAOYSA-N
XLogP3.22
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-1'-[2-[(2-oxo-1-propan-2-yl-3H-indol-5-yl)oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-5-carbonitrile?
The IUPAC name of 2-oxo-1'-[2-[(2-oxo-1-propan-2-yl-3H-indol-5-yl)oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-5-carbonitrile (CID 168997797) is 2-oxo-1'-[2-[(2-oxo-1-propan-2-yl-3H-indol-5-yl)oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-5-carbonitrile.
What is the SMILES notation for 2-oxo-1'-[2-[(2-oxo-1-propan-2-yl-3H-indol-5-yl)oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-5-carbonitrile?
The canonical SMILES for 2-oxo-1'-[2-[(2-oxo-1-propan-2-yl-3H-indol-5-yl)oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-5-carbonitrile is CC(C)N1C(=O)Cc2cc(OCCN3CCC4(CC3)C(=O)Nc3ccc(C#N)cc34)ccc21.
What is the InChIKey of 2-oxo-1'-[2-[(2-oxo-1-propan-2-yl-3H-indol-5-yl)oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-5-carbonitrile?
The InChIKey is IAZZGGBULVYLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-17(2)30-23-6-4-20(14-19(23)15-24(30)31)33-12-11-29-9-7-26(8-10-29)21-13-18(16-27)3-5-22(21)28-25(26)32/h3-6,13-14,17H,7-12,15H2,1-2H3,(H,28,32).
What are the key properties of 2-oxo-1'-[2-[(2-oxo-1-propan-2-yl-3H-indol-5-yl)oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-5-carbonitrile?
2-oxo-1'-[2-[(2-oxo-1-propan-2-yl-3H-indol-5-yl)oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-5-carbonitrile has a molecular weight of 444.54 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1'-[2-[(2-oxo-1-propan-2-yl-3H-indol-5-yl)oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-5-carbonitrile is sourced from PubChem (CID 168997797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).