2-[2-[(1S)-6-bromospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid

C21H22BrNO3 — CID 175498325

IUPAC2-[2-[(1S)-6-bromospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid
SMILESO=C(O)Cc1ccccc1O[C@H]1CC2(CCNCC2)c2ccc(Br)cc21
InChIInChI=1S/C21H22BrNO3/c22-15-5-6-17-16(12-15)19(13-21(17)7-9-23-10-8-21)26-18-4-2-1-3-14(18)11-20(24)25/h1-6,12,19,23H,7-11,13H2,(H,24,25)/t19-/m0/s1
InChIKeyZWRSVPWBCTZWCL-IBGZPJMESA-N
MW416.32 g/mol
LogP4.22
Rot. Bonds4

About 2-[2-[(1S)-6-bromospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid

2-[2-[(1S)-6-bromospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid (PubChem CID 175498325) has the molecular formula C21H22BrNO3 and a molecular weight of 416.32 g/mol. Its IUPAC name is 2-[2-[(1S)-6-bromospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(1S)-6-bromospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid
PubChem CID175498325
Molecular FormulaC21H22BrNO3
Molecular Weight416.32 g/mol
Exact Mass415.08
IUPAC Name2-[2-[(1S)-6-bromospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid
SMILESO=C(O)Cc1ccccc1O[C@H]1CC2(CCNCC2)c2ccc(Br)cc21
InChIInChI=1S/C21H22BrNO3/c22-15-5-6-17-16(12-15)19(13-21(17)7-9-23-10-8-21)26-18-4-2-1-3-14(18)11-20(24)25/h1-6,12,19,23H,7-11,13H2,(H,24,25)/t19-/m0/s1
InChIKeyZWRSVPWBCTZWCL-IBGZPJMESA-N
XLogP4.22
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[2-(6-bromospiro[1,2-dihydroindene-3,1'-cyclohexane]-1-yl)oxyphenyl]acetate
CID 170558940
(1R)-6-bromo-1-[2-(2-ethoxy-2-oxoethyl)phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylic acid
CID 175498483
methyl (1S)-6-bromo-1-[2-(2-ethoxy-2-oxoethyl)phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 170558994
ethyl 2-[2-[[(1S)-6-bromo-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetate
CID 170559394
2-[2-[6-(1-aminoisoquinolin-5-yl)-1'-propanoylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid
CID 170559532
2-[2-[(1R)-6-(1-aminoisoquinolin-5-yl)-1'-ethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid
CID 170559317
2-[2-[6-(1-aminoisoquinolin-5-yl)-1'-methoxycarbonylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid
CID 170559373
2-[2-(2,4-dibromophenoxy)phenyl]acetic acid
CID 15581881
ethyl 2-[2-[6-(1-aminoisoquinolin-7-yl)-1'-propanoylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetate
CID 170559775
benzyl 5-bromospiro[2H-indole-3,4'-piperidine]-1-carboxylate
CID 133056068
2-[2-(4-oxoazetidin-2-yl)oxyphenyl]acetic acid
CID 121221707
5-bromospiro[1,2-dihydroindene-3,4'-piperidine]
CID 83671316

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S)-6-bromospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid?
The IUPAC name of 2-[2-[(1S)-6-bromospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid (CID 175498325) is 2-[2-[(1S)-6-bromospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid.
What is the SMILES notation for 2-[2-[(1S)-6-bromospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid?
The canonical SMILES for 2-[2-[(1S)-6-bromospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid is O=C(O)Cc1ccccc1O[C@H]1CC2(CCNCC2)c2ccc(Br)cc21.
What is the InChIKey of 2-[2-[(1S)-6-bromospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid?
The InChIKey is ZWRSVPWBCTZWCL-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22BrNO3/c22-15-5-6-17-16(12-15)19(13-21(17)7-9-23-10-8-21)26-18-4-2-1-3-14(18)11-20(24)25/h1-6,12,19,23H,7-11,13H2,(H,24,25)/t19-/m0/s1.
What are the key properties of 2-[2-[(1S)-6-bromospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid?
2-[2-[(1S)-6-bromospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid has a molecular weight of 416.32 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S)-6-bromospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetic acid is sourced from PubChem (CID 175498325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).