methyl (2S,3aS,6R,7aS)-1-(cyclohexylmethyl)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C17H29NO3 — CID 11949113

IUPACmethyl (2S,3aS,6R,7aS)-1-(cyclohexylmethyl)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1CC1CCCCC1
InChIInChI=1S/C17H29NO3/c1-21-17(20)16-9-13-7-8-14(19)10-15(13)18(16)11-12-5-3-2-4-6-12/h12-16,19H,2-11H2,1H3/t13-,14+,15-,16-/m0/s1
InChIKeyZWLNBYWWGZZDEZ-FZKCQIBNSA-N
MW295.42 g/mol
LogP2.34
Rot. Bonds3

About methyl (2S,3aS,6R,7aS)-1-(cyclohexylmethyl)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

methyl (2S,3aS,6R,7aS)-1-(cyclohexylmethyl)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 11949113) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is methyl (2S,3aS,6R,7aS)-1-(cyclohexylmethyl)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aS,6R,7aS)-1-(cyclohexylmethyl)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID11949113
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Namemethyl (2S,3aS,6R,7aS)-1-(cyclohexylmethyl)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1CC1CCCCC1
InChIInChI=1S/C17H29NO3/c1-21-17(20)16-9-13-7-8-14(19)10-15(13)18(16)11-12-5-3-2-4-6-12/h12-16,19H,2-11H2,1H3/t13-,14+,15-,16-/m0/s1
InChIKeyZWLNBYWWGZZDEZ-FZKCQIBNSA-N
XLogP2.34
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aS,6R,7aS)-1-(cyclohexylmethyl)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl (2S,3aS,6R,7aS)-1-(cyclohexylmethyl)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 11949113) is methyl (2S,3aS,6R,7aS)-1-(cyclohexylmethyl)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl (2S,3aS,6R,7aS)-1-(cyclohexylmethyl)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl (2S,3aS,6R,7aS)-1-(cyclohexylmethyl)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1CC1CCCCC1.
What is the InChIKey of methyl (2S,3aS,6R,7aS)-1-(cyclohexylmethyl)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is ZWLNBYWWGZZDEZ-FZKCQIBNSA-N. The full InChI is InChI=1S/C17H29NO3/c1-21-17(20)16-9-13-7-8-14(19)10-15(13)18(16)11-12-5-3-2-4-6-12/h12-16,19H,2-11H2,1H3/t13-,14+,15-,16-/m0/s1.
What are the key properties of methyl (2S,3aS,6R,7aS)-1-(cyclohexylmethyl)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl (2S,3aS,6R,7aS)-1-(cyclohexylmethyl)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 295.42 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aS,6R,7aS)-1-(cyclohexylmethyl)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 11949113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).