methyl 2,3,3a,4,5,7a-hexahydroindole-1-carboxylate

C10H15NO2 — CID 45119467

IUPACmethyl 2,3,3a,4,5,7a-hexahydroindole-1-carboxylate
SMILESCOC(=O)N1CCC2CCC=CC21
InChIInChI=1S/C10H15NO2/c1-13-10(12)11-7-6-8-4-2-3-5-9(8)11/h3,5,8-9H,2,4,6-7H2,1H3
InChIKeyDXHIJLDJCIKHRB-UHFFFAOYSA-N
MW181.24 g/mol
LogP1.79
Rot. Bonds

About methyl 2,3,3a,4,5,7a-hexahydroindole-1-carboxylate

methyl 2,3,3a,4,5,7a-hexahydroindole-1-carboxylate (PubChem CID 45119467) has the molecular formula C10H15NO2 and a molecular weight of 181.24 g/mol. Its IUPAC name is methyl 2,3,3a,4,5,7a-hexahydroindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,3,3a,4,5,7a-hexahydroindole-1-carboxylate
PubChem CID45119467
Molecular FormulaC10H15NO2
Molecular Weight181.24 g/mol
Exact Mass181.11
IUPAC Namemethyl 2,3,3a,4,5,7a-hexahydroindole-1-carboxylate
SMILESCOC(=O)N1CCC2CCC=CC21
InChIInChI=1S/C10H15NO2/c1-13-10(12)11-7-6-8-4-2-3-5-9(8)11/h3,5,8-9H,2,4,6-7H2,1H3
InChIKeyDXHIJLDJCIKHRB-UHFFFAOYSA-N
XLogP1.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,3,3a,4,5,7a-hexahydroindole-1-carboxylate?
The IUPAC name of methyl 2,3,3a,4,5,7a-hexahydroindole-1-carboxylate (CID 45119467) is methyl 2,3,3a,4,5,7a-hexahydroindole-1-carboxylate.
What is the SMILES notation for methyl 2,3,3a,4,5,7a-hexahydroindole-1-carboxylate?
The canonical SMILES for methyl 2,3,3a,4,5,7a-hexahydroindole-1-carboxylate is COC(=O)N1CCC2CCC=CC21.
What is the InChIKey of methyl 2,3,3a,4,5,7a-hexahydroindole-1-carboxylate?
The InChIKey is DXHIJLDJCIKHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-13-10(12)11-7-6-8-4-2-3-5-9(8)11/h3,5,8-9H,2,4,6-7H2,1H3.
What are the key properties of methyl 2,3,3a,4,5,7a-hexahydroindole-1-carboxylate?
methyl 2,3,3a,4,5,7a-hexahydroindole-1-carboxylate has a molecular weight of 181.24 g/mol, XLogP of 1.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,3a,4,5,7a-hexahydroindole-1-carboxylate is sourced from PubChem (CID 45119467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).