1'-(3-chloroanilino)-2-(4-chlorophenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid

C27H25Cl2NO2 — CID 164582838

IUPAC1'-(3-chloroanilino)-2-(4-chlorophenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
SMILESO=C(O)C1(Nc2cccc(Cl)c2)CCC2(CC1)c1ccccc1CC2c1ccc(Cl)cc1
InChIInChI=1S/C27H25Cl2NO2/c28-20-10-8-18(9-11-20)24-16-19-4-1-2-7-23(19)26(24)12-14-27(15-13-26,25(31)32)30-22-6-3-5-21(29)17-22/h1-11,17,24,30H,12-16H2,(H,31,32)
InChIKeyAOOBEIYRWNIOQV-UHFFFAOYSA-N
MW466.41 g/mol
LogP7.08
Rot. Bonds4

About 1'-(3-chloroanilino)-2-(4-chlorophenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid

1'-(3-chloroanilino)-2-(4-chlorophenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 164582838) has the molecular formula C27H25Cl2NO2 and a molecular weight of 466.41 g/mol. Its IUPAC name is 1'-(3-chloroanilino)-2-(4-chlorophenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

Compound Name1'-(3-chloroanilino)-2-(4-chlorophenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
PubChem CID164582838
Molecular FormulaC27H25Cl2NO2
Molecular Weight466.41 g/mol
Exact Mass465.13
IUPAC Name1'-(3-chloroanilino)-2-(4-chlorophenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
SMILESO=C(O)C1(Nc2cccc(Cl)c2)CCC2(CC1)c1ccccc1CC2c1ccc(Cl)cc1
InChIInChI=1S/C27H25Cl2NO2/c28-20-10-8-18(9-11-20)24-16-19-4-1-2-7-23(19)26(24)12-14-27(15-13-26,25(31)32)30-22-6-3-5-21(29)17-22/h1-11,17,24,30H,12-16H2,(H,31,32)
InChIKeyAOOBEIYRWNIOQV-UHFFFAOYSA-N
XLogP7.08
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.41
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1'-(3-chloroanilino)-2-(4-methoxyphenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 164582899
(2S)-1'-(3-chloroanilino)-2-(4-methoxy-3-methylphenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 171918329
2-(1-benzofuran-3-yl)-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 164582965
(2S)-1'-(3-chloroanilino)-2-(4-methoxy-2-methylphenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 171918332
(2R)-1'-(3-chloroanilino)-2-[methyl(2-phenylethyl)carbamoyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 171918387
1'-(3-chloroanilino)-2-[3-(4-fluorophenoxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 164582176
1'-(3-chloroanilino)-2-(3-phenoxyphenyl)-5-(2-pyrrolidin-1-ylethoxy)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 170713859
1'-(3-chloroanilino)-2-[(2R)-2-phenyl-3-pyridin-4-yloxypropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 169274579
(2S)-1'-(3-chloroanilino)-2-[(2R)-2-phenyl-3-pyridin-3-yloxypropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 171918441
(2S)-1'-(3-bromoanilino)-2-(5-methylthiophen-2-yl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 171918339
(2S)-1'-(3-chloroanilino)-2-[3-[(3-cyclopropyl-4-pyridinyl)oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 171918393
(2R)-1'-(3-chloroanilino)-2-[3-[(5-methyl-1H-indol-4-yl)oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 164582862

Frequently Asked Questions

What is the IUPAC name of 1'-(3-chloroanilino)-2-(4-chlorophenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?
The IUPAC name of 1'-(3-chloroanilino)-2-(4-chlorophenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (CID 164582838) is 1'-(3-chloroanilino)-2-(4-chlorophenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.
What is the SMILES notation for 1'-(3-chloroanilino)-2-(4-chlorophenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?
The canonical SMILES for 1'-(3-chloroanilino)-2-(4-chlorophenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is O=C(O)C1(Nc2cccc(Cl)c2)CCC2(CC1)c1ccccc1CC2c1ccc(Cl)cc1.
What is the InChIKey of 1'-(3-chloroanilino)-2-(4-chlorophenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?
The InChIKey is AOOBEIYRWNIOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2NO2/c28-20-10-8-18(9-11-20)24-16-19-4-1-2-7-23(19)26(24)12-14-27(15-13-26,25(31)32)30-22-6-3-5-21(29)17-22/h1-11,17,24,30H,12-16H2,(H,31,32).
What are the key properties of 1'-(3-chloroanilino)-2-(4-chlorophenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?
1'-(3-chloroanilino)-2-(4-chlorophenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 466.41 g/mol, XLogP of 7.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3-chloroanilino)-2-(4-chlorophenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 164582838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).