methyl 2-[1'-[(4-tert-butylcyclohexyl)methyl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetate

C26H38N2O3 — CID 15982795

IUPACmethyl 2-[1'-[(4-tert-butylcyclohexyl)methyl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetate
SMILESCOC(=O)CN1C(=O)C2(CCN(CC3CCC(C(C)(C)C)CC3)CC2)c2ccccc21
InChIInChI=1S/C26H38N2O3/c1-25(2,3)20-11-9-19(10-12-20)17-27-15-13-26(14-16-27)21-7-5-6-8-22(21)28(24(26)30)18-23(29)31-4/h5-8,19-20H,9-18H2,1-4H3
InChIKeyISWDRBUVUQZOPW-UHFFFAOYSA-N
MW426.60 g/mol
LogP4.39
Rot. Bonds4

About methyl 2-[1'-[(4-tert-butylcyclohexyl)methyl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetate

methyl 2-[1'-[(4-tert-butylcyclohexyl)methyl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetate (PubChem CID 15982795) has the molecular formula C26H38N2O3 and a molecular weight of 426.60 g/mol. Its IUPAC name is methyl 2-[1'-[(4-tert-butylcyclohexyl)methyl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1'-[(4-tert-butylcyclohexyl)methyl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetate
PubChem CID15982795
Molecular FormulaC26H38N2O3
Molecular Weight426.60 g/mol
Exact Mass426.29
IUPAC Namemethyl 2-[1'-[(4-tert-butylcyclohexyl)methyl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetate
SMILESCOC(=O)CN1C(=O)C2(CCN(CC3CCC(C(C)(C)C)CC3)CC2)c2ccccc21
InChIInChI=1S/C26H38N2O3/c1-25(2,3)20-11-9-19(10-12-20)17-27-15-13-26(14-16-27)21-7-5-6-8-22(21)28(24(26)30)18-23(29)31-4/h5-8,19-20H,9-18H2,1-4H3
InChIKeyISWDRBUVUQZOPW-UHFFFAOYSA-N
XLogP4.39
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.60
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1'-[(4-tert-butylcyclohexyl)methyl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetate?
The IUPAC name of methyl 2-[1'-[(4-tert-butylcyclohexyl)methyl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetate (CID 15982795) is methyl 2-[1'-[(4-tert-butylcyclohexyl)methyl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetate.
What is the SMILES notation for methyl 2-[1'-[(4-tert-butylcyclohexyl)methyl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetate?
The canonical SMILES for methyl 2-[1'-[(4-tert-butylcyclohexyl)methyl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetate is COC(=O)CN1C(=O)C2(CCN(CC3CCC(C(C)(C)C)CC3)CC2)c2ccccc21.
What is the InChIKey of methyl 2-[1'-[(4-tert-butylcyclohexyl)methyl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetate?
The InChIKey is ISWDRBUVUQZOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O3/c1-25(2,3)20-11-9-19(10-12-20)17-27-15-13-26(14-16-27)21-7-5-6-8-22(21)28(24(26)30)18-23(29)31-4/h5-8,19-20H,9-18H2,1-4H3.
What are the key properties of methyl 2-[1'-[(4-tert-butylcyclohexyl)methyl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetate?
methyl 2-[1'-[(4-tert-butylcyclohexyl)methyl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetate has a molecular weight of 426.60 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1'-[(4-tert-butylcyclohexyl)methyl]-2-oxospiro[indole-3,4'-piperidine]-1-yl]acetate is sourced from PubChem (CID 15982795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).