methyl (1S)-6-bromo-1-[2-(2-ethoxy-2-oxoethyl)phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate

C25H28BrNO5 — CID 170558994

IUPACmethyl (1S)-6-bromo-1-[2-(2-ethoxy-2-oxoethyl)phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
SMILESCCOC(=O)Cc1ccccc1O[C@H]1CC2(CCN(C(=O)OC)CC2)c2ccc(Br)cc21
InChIInChI=1S/C25H28BrNO5/c1-3-31-23(28)14-17-6-4-5-7-21(17)32-22-16-25(20-9-8-18(26)15-19(20)22)10-12-27(13-11-25)24(29)30-2/h4-9,15,22H,3,10-14,16H2,1-2H3/t22-/m0/s1
InChIKeyMNCUYNLGEHPXHD-QFIPXVFZSA-N
MW502.41 g/mol
LogP5.18
Rot. Bonds5

About methyl (1S)-6-bromo-1-[2-(2-ethoxy-2-oxoethyl)phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate

methyl (1S)-6-bromo-1-[2-(2-ethoxy-2-oxoethyl)phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate (PubChem CID 170558994) has the molecular formula C25H28BrNO5 and a molecular weight of 502.41 g/mol. Its IUPAC name is methyl (1S)-6-bromo-1-[2-(2-ethoxy-2-oxoethyl)phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-6-bromo-1-[2-(2-ethoxy-2-oxoethyl)phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
PubChem CID170558994
Molecular FormulaC25H28BrNO5
Molecular Weight502.41 g/mol
Exact Mass501.12
IUPAC Namemethyl (1S)-6-bromo-1-[2-(2-ethoxy-2-oxoethyl)phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
SMILESCCOC(=O)Cc1ccccc1O[C@H]1CC2(CCN(C(=O)OC)CC2)c2ccc(Br)cc21
InChIInChI=1S/C25H28BrNO5/c1-3-31-23(28)14-17-6-4-5-7-21(17)32-22-16-25(20-9-8-18(26)15-19(20)22)10-12-27(13-11-25)24(29)30-2/h4-9,15,22H,3,10-14,16H2,1-2H3/t22-/m0/s1
InChIKeyMNCUYNLGEHPXHD-QFIPXVFZSA-N
XLogP5.18
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.41
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1S)-6-bromo-1-[2-(2-ethoxy-2-oxoethyl)phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate 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 methyl (1S)-6-bromo-1-[2-(2-ethoxy-2-oxoethyl)phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate?
The IUPAC name of methyl (1S)-6-bromo-1-[2-(2-ethoxy-2-oxoethyl)phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate (CID 170558994) is methyl (1S)-6-bromo-1-[2-(2-ethoxy-2-oxoethyl)phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for methyl (1S)-6-bromo-1-[2-(2-ethoxy-2-oxoethyl)phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate?
The canonical SMILES for methyl (1S)-6-bromo-1-[2-(2-ethoxy-2-oxoethyl)phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate is CCOC(=O)Cc1ccccc1O[C@H]1CC2(CCN(C(=O)OC)CC2)c2ccc(Br)cc21.
What is the InChIKey of methyl (1S)-6-bromo-1-[2-(2-ethoxy-2-oxoethyl)phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate?
The InChIKey is MNCUYNLGEHPXHD-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H28BrNO5/c1-3-31-23(28)14-17-6-4-5-7-21(17)32-22-16-25(20-9-8-18(26)15-19(20)22)10-12-27(13-11-25)24(29)30-2/h4-9,15,22H,3,10-14,16H2,1-2H3/t22-/m0/s1.
What are the key properties of methyl (1S)-6-bromo-1-[2-(2-ethoxy-2-oxoethyl)phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate?
methyl (1S)-6-bromo-1-[2-(2-ethoxy-2-oxoethyl)phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate has a molecular weight of 502.41 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-6-bromo-1-[2-(2-ethoxy-2-oxoethyl)phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 170558994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).