6-ethyl-4,5,5a,7,8,8a-hexahydro-[1,3]benzodioxolo[6,7-e]indole

C15H19NO2 — CID 77155611

IUPAC6-ethyl-4,5,5a,7,8,8a-hexahydro-[1,3]benzodioxolo[6,7-e]indole
SMILESCCN1CCC2c3ccc4c(c3CCC21)OCO4
InChIInChI=1S/C15H19NO2/c1-2-16-8-7-11-10-4-6-14-15(18-9-17-14)12(10)3-5-13(11)16/h4,6,11,13H,2-3,5,7-9H2,1H3
InChIKeyNHLHHQSPBREWJK-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.54
Rot. Bonds1

About 6-ethyl-4,5,5a,7,8,8a-hexahydro-[1,3]benzodioxolo[6,7-e]indole

6-ethyl-4,5,5a,7,8,8a-hexahydro-[1,3]benzodioxolo[6,7-e]indole (PubChem CID 77155611) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 6-ethyl-4,5,5a,7,8,8a-hexahydro-[1,3]benzodioxolo[6,7-e]indole.

Molecular Properties

Compound Name6-ethyl-4,5,5a,7,8,8a-hexahydro-[1,3]benzodioxolo[6,7-e]indole
PubChem CID77155611
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name6-ethyl-4,5,5a,7,8,8a-hexahydro-[1,3]benzodioxolo[6,7-e]indole
SMILESCCN1CCC2c3ccc4c(c3CCC21)OCO4
InChIInChI=1S/C15H19NO2/c1-2-16-8-7-11-10-4-6-14-15(18-9-17-14)12(10)3-5-13(11)16/h4,6,11,13H,2-3,5,7-9H2,1H3
InChIKeyNHLHHQSPBREWJK-UHFFFAOYSA-N
XLogP2.54
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-4,5,5a,7,8,8a-hexahydro-[1,3]benzodioxolo[6,7-e]indole?
The IUPAC name of 6-ethyl-4,5,5a,7,8,8a-hexahydro-[1,3]benzodioxolo[6,7-e]indole (CID 77155611) is 6-ethyl-4,5,5a,7,8,8a-hexahydro-[1,3]benzodioxolo[6,7-e]indole.
What is the SMILES notation for 6-ethyl-4,5,5a,7,8,8a-hexahydro-[1,3]benzodioxolo[6,7-e]indole?
The canonical SMILES for 6-ethyl-4,5,5a,7,8,8a-hexahydro-[1,3]benzodioxolo[6,7-e]indole is CCN1CCC2c3ccc4c(c3CCC21)OCO4.
What is the InChIKey of 6-ethyl-4,5,5a,7,8,8a-hexahydro-[1,3]benzodioxolo[6,7-e]indole?
The InChIKey is NHLHHQSPBREWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-2-16-8-7-11-10-4-6-14-15(18-9-17-14)12(10)3-5-13(11)16/h4,6,11,13H,2-3,5,7-9H2,1H3.
What are the key properties of 6-ethyl-4,5,5a,7,8,8a-hexahydro-[1,3]benzodioxolo[6,7-e]indole?
6-ethyl-4,5,5a,7,8,8a-hexahydro-[1,3]benzodioxolo[6,7-e]indole has a molecular weight of 245.32 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-4,5,5a,7,8,8a-hexahydro-[1,3]benzodioxolo[6,7-e]indole is sourced from PubChem (CID 77155611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).