methyl (2S,3S)-3-benzyl-2-(2-cyanoethyl)-3-hydroxy-1H-indene-2-carboxylate

C21H21NO3 — CID 16664283

IUPACmethyl (2S,3S)-3-benzyl-2-(2-cyanoethyl)-3-hydroxy-1H-indene-2-carboxylate
SMILESCOC(=O)[C@@]1(CCC#N)Cc2ccccc2[C@@]1(O)Cc1ccccc1
InChIInChI=1S/C21H21NO3/c1-25-19(23)20(12-7-13-22)15-17-10-5-6-11-18(17)21(20,24)14-16-8-3-2-4-9-16/h2-6,8-11,24H,7,12,14-15H2,1H3/t20-,21+/m1/s1
InChIKeyHFAQZUMYPAJKNX-RTWAWAEBSA-N
MW335.40 g/mol
LogP3.14
Rot. Bonds5

About methyl (2S,3S)-3-benzyl-2-(2-cyanoethyl)-3-hydroxy-1H-indene-2-carboxylate

methyl (2S,3S)-3-benzyl-2-(2-cyanoethyl)-3-hydroxy-1H-indene-2-carboxylate (PubChem CID 16664283) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is methyl (2S,3S)-3-benzyl-2-(2-cyanoethyl)-3-hydroxy-1H-indene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-benzyl-2-(2-cyanoethyl)-3-hydroxy-1H-indene-2-carboxylate
PubChem CID16664283
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Namemethyl (2S,3S)-3-benzyl-2-(2-cyanoethyl)-3-hydroxy-1H-indene-2-carboxylate
SMILESCOC(=O)[C@@]1(CCC#N)Cc2ccccc2[C@@]1(O)Cc1ccccc1
InChIInChI=1S/C21H21NO3/c1-25-19(23)20(12-7-13-22)15-17-10-5-6-11-18(17)21(20,24)14-16-8-3-2-4-9-16/h2-6,8-11,24H,7,12,14-15H2,1H3/t20-,21+/m1/s1
InChIKeyHFAQZUMYPAJKNX-RTWAWAEBSA-N
XLogP3.14
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-benzyl-2-(2-cyanoethyl)-3-hydroxy-1H-indene-2-carboxylate?
The IUPAC name of methyl (2S,3S)-3-benzyl-2-(2-cyanoethyl)-3-hydroxy-1H-indene-2-carboxylate (CID 16664283) is methyl (2S,3S)-3-benzyl-2-(2-cyanoethyl)-3-hydroxy-1H-indene-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-benzyl-2-(2-cyanoethyl)-3-hydroxy-1H-indene-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-benzyl-2-(2-cyanoethyl)-3-hydroxy-1H-indene-2-carboxylate is COC(=O)[C@@]1(CCC#N)Cc2ccccc2[C@@]1(O)Cc1ccccc1.
What is the InChIKey of methyl (2S,3S)-3-benzyl-2-(2-cyanoethyl)-3-hydroxy-1H-indene-2-carboxylate?
The InChIKey is HFAQZUMYPAJKNX-RTWAWAEBSA-N. The full InChI is InChI=1S/C21H21NO3/c1-25-19(23)20(12-7-13-22)15-17-10-5-6-11-18(17)21(20,24)14-16-8-3-2-4-9-16/h2-6,8-11,24H,7,12,14-15H2,1H3/t20-,21+/m1/s1.
What are the key properties of methyl (2S,3S)-3-benzyl-2-(2-cyanoethyl)-3-hydroxy-1H-indene-2-carboxylate?
methyl (2S,3S)-3-benzyl-2-(2-cyanoethyl)-3-hydroxy-1H-indene-2-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-benzyl-2-(2-cyanoethyl)-3-hydroxy-1H-indene-2-carboxylate is sourced from PubChem (CID 16664283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).