(2S,3S)-3-phenyl-3-spiro[2H-indole-3,1'-cyclohexane]-1-ylpropane-1,2-diol

C22H27NO2 — CID 69158922

IUPAC(2S,3S)-3-phenyl-3-spiro[2H-indole-3,1'-cyclohexane]-1-ylpropane-1,2-diol
SMILESOC[C@@H](O)[C@H](c1ccccc1)N1CC2(CCCCC2)c2ccccc21
InChIInChI=1S/C22H27NO2/c24-15-20(25)21(17-9-3-1-4-10-17)23-16-22(13-7-2-8-14-22)18-11-5-6-12-19(18)23/h1,3-6,9-12,20-21,24-25H,2,7-8,13-16H2/t20-,21+/m1/s1
InChIKeyLXMMFSXCFOFXSO-RTWAWAEBSA-N
MW337.46 g/mol
LogP3.80
Rot. Bonds4

About (2S,3S)-3-phenyl-3-spiro[2H-indole-3,1'-cyclohexane]-1-ylpropane-1,2-diol

(2S,3S)-3-phenyl-3-spiro[2H-indole-3,1'-cyclohexane]-1-ylpropane-1,2-diol (PubChem CID 69158922) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is (2S,3S)-3-phenyl-3-spiro[2H-indole-3,1'-cyclohexane]-1-ylpropane-1,2-diol.

Molecular Properties

Compound Name(2S,3S)-3-phenyl-3-spiro[2H-indole-3,1'-cyclohexane]-1-ylpropane-1,2-diol
PubChem CID69158922
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name(2S,3S)-3-phenyl-3-spiro[2H-indole-3,1'-cyclohexane]-1-ylpropane-1,2-diol
SMILESOC[C@@H](O)[C@H](c1ccccc1)N1CC2(CCCCC2)c2ccccc21
InChIInChI=1S/C22H27NO2/c24-15-20(25)21(17-9-3-1-4-10-17)23-16-22(13-7-2-8-14-22)18-11-5-6-12-19(18)23/h1,3-6,9-12,20-21,24-25H,2,7-8,13-16H2/t20-,21+/m1/s1
InChIKeyLXMMFSXCFOFXSO-RTWAWAEBSA-N
XLogP3.80
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-phenyl-3-spiro[2H-indole-3,1'-cyclohexane]-1-ylpropane-1,2-diol?
The IUPAC name of (2S,3S)-3-phenyl-3-spiro[2H-indole-3,1'-cyclohexane]-1-ylpropane-1,2-diol (CID 69158922) is (2S,3S)-3-phenyl-3-spiro[2H-indole-3,1'-cyclohexane]-1-ylpropane-1,2-diol.
What is the SMILES notation for (2S,3S)-3-phenyl-3-spiro[2H-indole-3,1'-cyclohexane]-1-ylpropane-1,2-diol?
The canonical SMILES for (2S,3S)-3-phenyl-3-spiro[2H-indole-3,1'-cyclohexane]-1-ylpropane-1,2-diol is OC[C@@H](O)[C@H](c1ccccc1)N1CC2(CCCCC2)c2ccccc21.
What is the InChIKey of (2S,3S)-3-phenyl-3-spiro[2H-indole-3,1'-cyclohexane]-1-ylpropane-1,2-diol?
The InChIKey is LXMMFSXCFOFXSO-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H27NO2/c24-15-20(25)21(17-9-3-1-4-10-17)23-16-22(13-7-2-8-14-22)18-11-5-6-12-19(18)23/h1,3-6,9-12,20-21,24-25H,2,7-8,13-16H2/t20-,21+/m1/s1.
What are the key properties of (2S,3S)-3-phenyl-3-spiro[2H-indole-3,1'-cyclohexane]-1-ylpropane-1,2-diol?
(2S,3S)-3-phenyl-3-spiro[2H-indole-3,1'-cyclohexane]-1-ylpropane-1,2-diol has a molecular weight of 337.46 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-phenyl-3-spiro[2H-indole-3,1'-cyclohexane]-1-ylpropane-1,2-diol is sourced from PubChem (CID 69158922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).