methyl (3aS,7R,7aS)-7-(2-hydroxyethyl)-2,3,3a,4,7,7a-hexahydroindole-1-carboxylate

C12H19NO3 — CID 14729156

IUPACmethyl (3aS,7R,7aS)-7-(2-hydroxyethyl)-2,3,3a,4,7,7a-hexahydroindole-1-carboxylate
SMILESCOC(=O)N1CC[C@@H]2CC=C[C@@H](CCO)[C@H]21
InChIInChI=1S/C12H19NO3/c1-16-12(15)13-7-5-9-3-2-4-10(6-8-14)11(9)13/h2,4,9-11,14H,3,5-8H2,1H3/t9-,10-,11-/m0/s1
InChIKeyCTVNYIMRKUXENR-DCAQKATOSA-N
MW225.29 g/mol
LogP1.40
Rot. Bonds2

About methyl (3aS,7R,7aS)-7-(2-hydroxyethyl)-2,3,3a,4,7,7a-hexahydroindole-1-carboxylate

methyl (3aS,7R,7aS)-7-(2-hydroxyethyl)-2,3,3a,4,7,7a-hexahydroindole-1-carboxylate (PubChem CID 14729156) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is methyl (3aS,7R,7aS)-7-(2-hydroxyethyl)-2,3,3a,4,7,7a-hexahydroindole-1-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,7R,7aS)-7-(2-hydroxyethyl)-2,3,3a,4,7,7a-hexahydroindole-1-carboxylate
PubChem CID14729156
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Namemethyl (3aS,7R,7aS)-7-(2-hydroxyethyl)-2,3,3a,4,7,7a-hexahydroindole-1-carboxylate
SMILESCOC(=O)N1CC[C@@H]2CC=C[C@@H](CCO)[C@H]21
InChIInChI=1S/C12H19NO3/c1-16-12(15)13-7-5-9-3-2-4-10(6-8-14)11(9)13/h2,4,9-11,14H,3,5-8H2,1H3/t9-,10-,11-/m0/s1
InChIKeyCTVNYIMRKUXENR-DCAQKATOSA-N
XLogP1.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,7R,7aS)-7-(2-hydroxyethyl)-2,3,3a,4,7,7a-hexahydroindole-1-carboxylate?
The IUPAC name of methyl (3aS,7R,7aS)-7-(2-hydroxyethyl)-2,3,3a,4,7,7a-hexahydroindole-1-carboxylate (CID 14729156) is methyl (3aS,7R,7aS)-7-(2-hydroxyethyl)-2,3,3a,4,7,7a-hexahydroindole-1-carboxylate.
What is the SMILES notation for methyl (3aS,7R,7aS)-7-(2-hydroxyethyl)-2,3,3a,4,7,7a-hexahydroindole-1-carboxylate?
The canonical SMILES for methyl (3aS,7R,7aS)-7-(2-hydroxyethyl)-2,3,3a,4,7,7a-hexahydroindole-1-carboxylate is COC(=O)N1CC[C@@H]2CC=C[C@@H](CCO)[C@H]21.
What is the InChIKey of methyl (3aS,7R,7aS)-7-(2-hydroxyethyl)-2,3,3a,4,7,7a-hexahydroindole-1-carboxylate?
The InChIKey is CTVNYIMRKUXENR-DCAQKATOSA-N. The full InChI is InChI=1S/C12H19NO3/c1-16-12(15)13-7-5-9-3-2-4-10(6-8-14)11(9)13/h2,4,9-11,14H,3,5-8H2,1H3/t9-,10-,11-/m0/s1.
What are the key properties of methyl (3aS,7R,7aS)-7-(2-hydroxyethyl)-2,3,3a,4,7,7a-hexahydroindole-1-carboxylate?
methyl (3aS,7R,7aS)-7-(2-hydroxyethyl)-2,3,3a,4,7,7a-hexahydroindole-1-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,7R,7aS)-7-(2-hydroxyethyl)-2,3,3a,4,7,7a-hexahydroindole-1-carboxylate is sourced from PubChem (CID 14729156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).