ethyl 4-propan-2-yl-2,3,3a,6,7,7a-hexahydroindole-1-carboxylate

C14H23NO2 — CID 58691704

IUPACethyl 4-propan-2-yl-2,3,3a,6,7,7a-hexahydroindole-1-carboxylate
SMILESCCOC(=O)N1CCC2C(C(C)C)=CCCC21
InChIInChI=1S/C14H23NO2/c1-4-17-14(16)15-9-8-12-11(10(2)3)6-5-7-13(12)15/h6,10,12-13H,4-5,7-9H2,1-3H3
InChIKeyMLPNUZCGJBUZRZ-UHFFFAOYSA-N
MW237.34 g/mol
LogP3.21
Rot. Bonds2

About ethyl 4-propan-2-yl-2,3,3a,6,7,7a-hexahydroindole-1-carboxylate

ethyl 4-propan-2-yl-2,3,3a,6,7,7a-hexahydroindole-1-carboxylate (PubChem CID 58691704) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is ethyl 4-propan-2-yl-2,3,3a,6,7,7a-hexahydroindole-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-propan-2-yl-2,3,3a,6,7,7a-hexahydroindole-1-carboxylate
PubChem CID58691704
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Nameethyl 4-propan-2-yl-2,3,3a,6,7,7a-hexahydroindole-1-carboxylate
SMILESCCOC(=O)N1CCC2C(C(C)C)=CCCC21
InChIInChI=1S/C14H23NO2/c1-4-17-14(16)15-9-8-12-11(10(2)3)6-5-7-13(12)15/h6,10,12-13H,4-5,7-9H2,1-3H3
InChIKeyMLPNUZCGJBUZRZ-UHFFFAOYSA-N
XLogP3.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 53.21
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 ethyl 4-propan-2-yl-2,3,3a,6,7,7a-hexahydroindole-1-carboxylate?
The IUPAC name of ethyl 4-propan-2-yl-2,3,3a,6,7,7a-hexahydroindole-1-carboxylate (CID 58691704) is ethyl 4-propan-2-yl-2,3,3a,6,7,7a-hexahydroindole-1-carboxylate.
What is the SMILES notation for ethyl 4-propan-2-yl-2,3,3a,6,7,7a-hexahydroindole-1-carboxylate?
The canonical SMILES for ethyl 4-propan-2-yl-2,3,3a,6,7,7a-hexahydroindole-1-carboxylate is CCOC(=O)N1CCC2C(C(C)C)=CCCC21.
What is the InChIKey of ethyl 4-propan-2-yl-2,3,3a,6,7,7a-hexahydroindole-1-carboxylate?
The InChIKey is MLPNUZCGJBUZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-4-17-14(16)15-9-8-12-11(10(2)3)6-5-7-13(12)15/h6,10,12-13H,4-5,7-9H2,1-3H3.
What are the key properties of ethyl 4-propan-2-yl-2,3,3a,6,7,7a-hexahydroindole-1-carboxylate?
ethyl 4-propan-2-yl-2,3,3a,6,7,7a-hexahydroindole-1-carboxylate has a molecular weight of 237.34 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-propan-2-yl-2,3,3a,6,7,7a-hexahydroindole-1-carboxylate is sourced from PubChem (CID 58691704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).