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

C29H30ClNO3 — CID 171918329

IUPAC(2S)-1'-(3-chloroanilino)-2-(4-methoxy-3-methylphenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
SMILESCOc1ccc([C@@H]2Cc3ccccc3C23CCC(Nc2cccc(Cl)c2)(C(=O)O)CC3)cc1C
InChIInChI=1S/C29H30ClNO3/c1-19-16-21(10-11-26(19)34-2)25-17-20-6-3-4-9-24(20)28(25)12-14-29(15-13-28,27(32)33)31-23-8-5-7-22(30)18-23/h3-11,16,18,25,31H,12-15,17H2,1-2H3,(H,32,33)/t25-,28?,29?/m0/s1
InChIKeyNXBSMCOBOJZWAB-ZBOYTDAMSA-N
MW476.02 g/mol
LogP6.74
Rot. Bonds5

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

(2S)-1'-(3-chloroanilino)-2-(4-methoxy-3-methylphenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 171918329) has the molecular formula C29H30ClNO3 and a molecular weight of 476.02 g/mol. Its IUPAC name is (2S)-1'-(3-chloroanilino)-2-(4-methoxy-3-methylphenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

Compound Name(2S)-1'-(3-chloroanilino)-2-(4-methoxy-3-methylphenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
PubChem CID171918329
Molecular FormulaC29H30ClNO3
Molecular Weight476.02 g/mol
Exact Mass475.19
IUPAC Name(2S)-1'-(3-chloroanilino)-2-(4-methoxy-3-methylphenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
SMILESCOc1ccc([C@@H]2Cc3ccccc3C23CCC(Nc2cccc(Cl)c2)(C(=O)O)CC3)cc1C
InChIInChI=1S/C29H30ClNO3/c1-19-16-21(10-11-26(19)34-2)25-17-20-6-3-4-9-24(20)28(25)12-14-29(15-13-28,27(32)33)31-23-8-5-7-22(30)18-23/h3-11,16,18,25,31H,12-15,17H2,1-2H3,(H,32,33)/t25-,28?,29?/m0/s1
InChIKeyNXBSMCOBOJZWAB-ZBOYTDAMSA-N
XLogP6.74
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.02
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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
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
2-(1-benzofuran-3-yl)-1'-(3-chloroanilino)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 164582965
(2R)-1'-(3-chloroanilino)-2-[methyl(2-phenylethyl)carbamoyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 171918387
(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
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-[3-(4-fluorophenoxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 164582176
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
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-1'-(3-chloroanilino)-2-(4-methoxy-3-methylphenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?
The IUPAC name of (2S)-1'-(3-chloroanilino)-2-(4-methoxy-3-methylphenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (CID 171918329) is (2S)-1'-(3-chloroanilino)-2-(4-methoxy-3-methylphenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.
What is the SMILES notation for (2S)-1'-(3-chloroanilino)-2-(4-methoxy-3-methylphenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?
The canonical SMILES for (2S)-1'-(3-chloroanilino)-2-(4-methoxy-3-methylphenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is COc1ccc([C@@H]2Cc3ccccc3C23CCC(Nc2cccc(Cl)c2)(C(=O)O)CC3)cc1C.
What is the InChIKey of (2S)-1'-(3-chloroanilino)-2-(4-methoxy-3-methylphenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?
The InChIKey is NXBSMCOBOJZWAB-ZBOYTDAMSA-N. The full InChI is InChI=1S/C29H30ClNO3/c1-19-16-21(10-11-26(19)34-2)25-17-20-6-3-4-9-24(20)28(25)12-14-29(15-13-28,27(32)33)31-23-8-5-7-22(30)18-23/h3-11,16,18,25,31H,12-15,17H2,1-2H3,(H,32,33)/t25-,28?,29?/m0/s1.
What are the key properties of (2S)-1'-(3-chloroanilino)-2-(4-methoxy-3-methylphenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?
(2S)-1'-(3-chloroanilino)-2-(4-methoxy-3-methylphenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 476.02 g/mol, XLogP of 6.74, 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-methoxy-3-methylphenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 171918329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).