(1R)-6-bromo-1-[2-(2-ethoxy-2-oxoethyl)phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylic acid

C24H26BrNO5 — CID 175498483

IUPAC(1R)-6-bromo-1-[2-(2-ethoxy-2-oxoethyl)phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylic acid
SMILESCCOC(=O)Cc1ccccc1O[C@@H]1CC2(CCN(C(=O)O)CC2)c2ccc(Br)cc21
InChIInChI=1S/C24H26BrNO5/c1-2-30-22(27)13-16-5-3-4-6-20(16)31-21-15-24(9-11-26(12-10-24)23(28)29)19-8-7-17(25)14-18(19)21/h3-8,14,21H,2,9-13,15H2,1H3,(H,28,29)/t21-/m1/s1
InChIKeyZXWCKQFUVSLKGP-OAQYLSRUSA-N
MW488.38 g/mol
LogP5.09
Rot. Bonds5

About (1R)-6-bromo-1-[2-(2-ethoxy-2-oxoethyl)phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylic acid

(1R)-6-bromo-1-[2-(2-ethoxy-2-oxoethyl)phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylic acid (PubChem CID 175498483) has the molecular formula C24H26BrNO5 and a molecular weight of 488.38 g/mol. Its IUPAC name is (1R)-6-bromo-1-[2-(2-ethoxy-2-oxoethyl)phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylic acid.

Molecular Properties

Compound Name(1R)-6-bromo-1-[2-(2-ethoxy-2-oxoethyl)phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylic acid
PubChem CID175498483
Molecular FormulaC24H26BrNO5
Molecular Weight488.38 g/mol
Exact Mass487.10
IUPAC Name(1R)-6-bromo-1-[2-(2-ethoxy-2-oxoethyl)phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylic acid
SMILESCCOC(=O)Cc1ccccc1O[C@@H]1CC2(CCN(C(=O)O)CC2)c2ccc(Br)cc21
InChIInChI=1S/C24H26BrNO5/c1-2-30-22(27)13-16-5-3-4-6-20(16)31-21-15-24(9-11-26(12-10-24)23(28)29)19-8-7-17(25)14-18(19)21/h3-8,14,21H,2,9-13,15H2,1H3,(H,28,29)/t21-/m1/s1
InChIKeyZXWCKQFUVSLKGP-OAQYLSRUSA-N
XLogP5.09
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.38
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R)-6-bromo-1-[2-(2-ethoxy-2-oxoethyl)phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylic acid?
The IUPAC name of (1R)-6-bromo-1-[2-(2-ethoxy-2-oxoethyl)phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylic acid (CID 175498483) is (1R)-6-bromo-1-[2-(2-ethoxy-2-oxoethyl)phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylic acid.
What is the SMILES notation for (1R)-6-bromo-1-[2-(2-ethoxy-2-oxoethyl)phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylic acid?
The canonical SMILES for (1R)-6-bromo-1-[2-(2-ethoxy-2-oxoethyl)phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylic acid is CCOC(=O)Cc1ccccc1O[C@@H]1CC2(CCN(C(=O)O)CC2)c2ccc(Br)cc21.
What is the InChIKey of (1R)-6-bromo-1-[2-(2-ethoxy-2-oxoethyl)phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylic acid?
The InChIKey is ZXWCKQFUVSLKGP-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H26BrNO5/c1-2-30-22(27)13-16-5-3-4-6-20(16)31-21-15-24(9-11-26(12-10-24)23(28)29)19-8-7-17(25)14-18(19)21/h3-8,14,21H,2,9-13,15H2,1H3,(H,28,29)/t21-/m1/s1.
What are the key properties of (1R)-6-bromo-1-[2-(2-ethoxy-2-oxoethyl)phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylic acid?
(1R)-6-bromo-1-[2-(2-ethoxy-2-oxoethyl)phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylic acid has a molecular weight of 488.38 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-6-bromo-1-[2-(2-ethoxy-2-oxoethyl)phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylic acid is sourced from PubChem (CID 175498483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).