methyl 2-[2-oxo-1'-[(2-thiophen-3-ylphenyl)methyl]spiro[indole-3,4'-piperidine]-1-yl]acetate

C26H26N2O3S — CID 15983065

IUPACmethyl 2-[2-oxo-1'-[(2-thiophen-3-ylphenyl)methyl]spiro[indole-3,4'-piperidine]-1-yl]acetate
SMILESCOC(=O)CN1C(=O)C2(CCN(Cc3ccccc3-c3ccsc3)CC2)c2ccccc21
InChIInChI=1S/C26H26N2O3S/c1-31-24(29)17-28-23-9-5-4-8-22(23)26(25(28)30)11-13-27(14-12-26)16-19-6-2-3-7-21(19)20-10-15-32-18-20/h2-10,15,18H,11-14,16-17H2,1H3
InChIKeyOAGKTNNVFQRETH-UHFFFAOYSA-N
MW446.57 g/mol
LogP4.47
Rot. Bonds5

About methyl 2-[2-oxo-1'-[(2-thiophen-3-ylphenyl)methyl]spiro[indole-3,4'-piperidine]-1-yl]acetate

methyl 2-[2-oxo-1'-[(2-thiophen-3-ylphenyl)methyl]spiro[indole-3,4'-piperidine]-1-yl]acetate (PubChem CID 15983065) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is methyl 2-[2-oxo-1'-[(2-thiophen-3-ylphenyl)methyl]spiro[indole-3,4'-piperidine]-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-oxo-1'-[(2-thiophen-3-ylphenyl)methyl]spiro[indole-3,4'-piperidine]-1-yl]acetate
PubChem CID15983065
Molecular FormulaC26H26N2O3S
Molecular Weight446.57 g/mol
Exact Mass446.17
IUPAC Namemethyl 2-[2-oxo-1'-[(2-thiophen-3-ylphenyl)methyl]spiro[indole-3,4'-piperidine]-1-yl]acetate
SMILESCOC(=O)CN1C(=O)C2(CCN(Cc3ccccc3-c3ccsc3)CC2)c2ccccc21
InChIInChI=1S/C26H26N2O3S/c1-31-24(29)17-28-23-9-5-4-8-22(23)26(25(28)30)11-13-27(14-12-26)16-19-6-2-3-7-21(19)20-10-15-32-18-20/h2-10,15,18H,11-14,16-17H2,1H3
InChIKeyOAGKTNNVFQRETH-UHFFFAOYSA-N
XLogP4.47
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-oxo-1'-[(2-thiophen-3-ylphenyl)methyl]spiro[indole-3,4'-piperidine]-1-yl]acetate?
The IUPAC name of methyl 2-[2-oxo-1'-[(2-thiophen-3-ylphenyl)methyl]spiro[indole-3,4'-piperidine]-1-yl]acetate (CID 15983065) is methyl 2-[2-oxo-1'-[(2-thiophen-3-ylphenyl)methyl]spiro[indole-3,4'-piperidine]-1-yl]acetate.
What is the SMILES notation for methyl 2-[2-oxo-1'-[(2-thiophen-3-ylphenyl)methyl]spiro[indole-3,4'-piperidine]-1-yl]acetate?
The canonical SMILES for methyl 2-[2-oxo-1'-[(2-thiophen-3-ylphenyl)methyl]spiro[indole-3,4'-piperidine]-1-yl]acetate is COC(=O)CN1C(=O)C2(CCN(Cc3ccccc3-c3ccsc3)CC2)c2ccccc21.
What is the InChIKey of methyl 2-[2-oxo-1'-[(2-thiophen-3-ylphenyl)methyl]spiro[indole-3,4'-piperidine]-1-yl]acetate?
The InChIKey is OAGKTNNVFQRETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3S/c1-31-24(29)17-28-23-9-5-4-8-22(23)26(25(28)30)11-13-27(14-12-26)16-19-6-2-3-7-21(19)20-10-15-32-18-20/h2-10,15,18H,11-14,16-17H2,1H3.
What are the key properties of methyl 2-[2-oxo-1'-[(2-thiophen-3-ylphenyl)methyl]spiro[indole-3,4'-piperidine]-1-yl]acetate?
methyl 2-[2-oxo-1'-[(2-thiophen-3-ylphenyl)methyl]spiro[indole-3,4'-piperidine]-1-yl]acetate has a molecular weight of 446.57 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-oxo-1'-[(2-thiophen-3-ylphenyl)methyl]spiro[indole-3,4'-piperidine]-1-yl]acetate is sourced from PubChem (CID 15983065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).