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

C23H26ClNO2 — CID 164582622

IUPAC(1R,2S)-1'-(3-chloroanilino)-1,2-dimethylspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
SMILESC[C@H]1c2ccccc2C2(CCC(Nc3cccc(Cl)c3)(C(=O)O)CC2)[C@H]1C
InChIInChI=1S/C23H26ClNO2/c1-15-16(2)22(20-9-4-3-8-19(15)20)10-12-23(13-11-22,21(26)27)25-18-7-5-6-17(24)14-18/h3-9,14-16,25H,10-13H2,1-2H3,(H,26,27)/t15-,16+,22?,23?/m1/s1
InChIKeyMUWIXYUFHKDMRJ-AXQGHYSCSA-N
MW383.92 g/mol
LogP5.84
Rot. Bonds3

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

(1R,2S)-1'-(3-chloroanilino)-1,2-dimethylspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 164582622) has the molecular formula C23H26ClNO2 and a molecular weight of 383.92 g/mol. Its IUPAC name is (1R,2S)-1'-(3-chloroanilino)-1,2-dimethylspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

Compound Name(1R,2S)-1'-(3-chloroanilino)-1,2-dimethylspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
PubChem CID164582622
Molecular FormulaC23H26ClNO2
Molecular Weight383.92 g/mol
Exact Mass383.17
IUPAC Name(1R,2S)-1'-(3-chloroanilino)-1,2-dimethylspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
SMILESC[C@H]1c2ccccc2C2(CCC(Nc3cccc(Cl)c3)(C(=O)O)CC2)[C@H]1C
InChIInChI=1S/C23H26ClNO2/c1-15-16(2)22(20-9-4-3-8-19(15)20)10-12-23(13-11-22,21(26)27)25-18-7-5-6-17(24)14-18/h3-9,14-16,25H,10-13H2,1-2H3,(H,26,27)/t15-,16+,22?,23?/m1/s1
InChIKeyMUWIXYUFHKDMRJ-AXQGHYSCSA-N
XLogP5.84
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.92
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1'-(3-chloroanilino)-1,2-dimethylspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?
The IUPAC name of (1R,2S)-1'-(3-chloroanilino)-1,2-dimethylspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (CID 164582622) is (1R,2S)-1'-(3-chloroanilino)-1,2-dimethylspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.
What is the SMILES notation for (1R,2S)-1'-(3-chloroanilino)-1,2-dimethylspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?
The canonical SMILES for (1R,2S)-1'-(3-chloroanilino)-1,2-dimethylspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is C[C@H]1c2ccccc2C2(CCC(Nc3cccc(Cl)c3)(C(=O)O)CC2)[C@H]1C.
What is the InChIKey of (1R,2S)-1'-(3-chloroanilino)-1,2-dimethylspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?
The InChIKey is MUWIXYUFHKDMRJ-AXQGHYSCSA-N. The full InChI is InChI=1S/C23H26ClNO2/c1-15-16(2)22(20-9-4-3-8-19(15)20)10-12-23(13-11-22,21(26)27)25-18-7-5-6-17(24)14-18/h3-9,14-16,25H,10-13H2,1-2H3,(H,26,27)/t15-,16+,22?,23?/m1/s1.
What are the key properties of (1R,2S)-1'-(3-chloroanilino)-1,2-dimethylspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?
(1R,2S)-1'-(3-chloroanilino)-1,2-dimethylspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 383.92 g/mol, XLogP of 5.84, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1'-(3-chloroanilino)-1,2-dimethylspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 164582622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).