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

C28H28ClNO3 — CID 164582899

IUPAC(2S)-1'-(3-chloroanilino)-2-(4-methoxyphenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
SMILESCOc1ccc([C@@H]2Cc3ccccc3C23CCC(Nc2cccc(Cl)c2)(C(=O)O)CC3)cc1
InChIInChI=1S/C28H28ClNO3/c1-33-23-11-9-19(10-12-23)25-17-20-5-2-3-8-24(20)27(25)13-15-28(16-14-27,26(31)32)30-22-7-4-6-21(29)18-22/h2-12,18,25,30H,13-17H2,1H3,(H,31,32)/t25-,27?,28?/m0/s1
InChIKeyIQTNRXGHTKVJQH-KBHDRSMZSA-N
MW461.99 g/mol
LogP6.44
Rot. Bonds5

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

(2S)-1'-(3-chloroanilino)-2-(4-methoxyphenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 164582899) has the molecular formula C28H28ClNO3 and a molecular weight of 461.99 g/mol. Its IUPAC name is (2S)-1'-(3-chloroanilino)-2-(4-methoxyphenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

Compound Name(2S)-1'-(3-chloroanilino)-2-(4-methoxyphenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
PubChem CID164582899
Molecular FormulaC28H28ClNO3
Molecular Weight461.99 g/mol
Exact Mass461.18
IUPAC Name(2S)-1'-(3-chloroanilino)-2-(4-methoxyphenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
SMILESCOc1ccc([C@@H]2Cc3ccccc3C23CCC(Nc2cccc(Cl)c2)(C(=O)O)CC3)cc1
InChIInChI=1S/C28H28ClNO3/c1-33-23-11-9-19(10-12-23)25-17-20-5-2-3-8-24(20)27(25)13-15-28(16-14-27,26(31)32)30-22-7-4-6-21(29)18-22/h2-12,18,25,30H,13-17H2,1H3,(H,31,32)/t25-,27?,28?/m0/s1
InChIKeyIQTNRXGHTKVJQH-KBHDRSMZSA-N
XLogP6.44
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.99
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1'-(3-chloroanilino)-2-(4-chlorophenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 164582838
(2S)-1'-(3-chloroanilino)-2-(4-methoxy-2-methylphenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 171918332
(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
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
(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-[(2R)-2-phenyl-3-pyridin-4-yloxypropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 169274579
methyl 1'-(3-chloroanilino)-2-(3-oxopropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate
CID 164583154
methyl (2S)-1'-(3-chloroanilino)-2-[(2R)-3-hydroxy-2-phenylpropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate
CID 175770141
methyl 1'-(3-chloroanilino)-2-[3-(4-fluorophenoxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate
CID 164583521
(2S)-1'-(3-chloroanilino)-2-[(2R)-2-phenyl-3-pyridin-3-yloxypropyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 171918441

Frequently Asked Questions

What is the IUPAC name of (2S)-1'-(3-chloroanilino)-2-(4-methoxyphenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?
The IUPAC name of (2S)-1'-(3-chloroanilino)-2-(4-methoxyphenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (CID 164582899) is (2S)-1'-(3-chloroanilino)-2-(4-methoxyphenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.
What is the SMILES notation for (2S)-1'-(3-chloroanilino)-2-(4-methoxyphenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?
The canonical SMILES for (2S)-1'-(3-chloroanilino)-2-(4-methoxyphenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is COc1ccc([C@@H]2Cc3ccccc3C23CCC(Nc2cccc(Cl)c2)(C(=O)O)CC3)cc1.
What is the InChIKey of (2S)-1'-(3-chloroanilino)-2-(4-methoxyphenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?
The InChIKey is IQTNRXGHTKVJQH-KBHDRSMZSA-N. The full InChI is InChI=1S/C28H28ClNO3/c1-33-23-11-9-19(10-12-23)25-17-20-5-2-3-8-24(20)27(25)13-15-28(16-14-27,26(31)32)30-22-7-4-6-21(29)18-22/h2-12,18,25,30H,13-17H2,1H3,(H,31,32)/t25-,27?,28?/m0/s1.
What are the key properties of (2S)-1'-(3-chloroanilino)-2-(4-methoxyphenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?
(2S)-1'-(3-chloroanilino)-2-(4-methoxyphenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 461.99 g/mol, XLogP of 6.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1'-(3-chloroanilino)-2-(4-methoxyphenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 164582899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).