2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole;ethyl formate

C14H20N2O2 — CID 158599107

IUPAC2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole;ethyl formate
SMILESCCOC=O.c1ccc2c(c1)NC1CCNCC21
InChIInChI=1S/C11H14N2.C3H6O2/c1-2-4-10-8(3-1)9-7-12-6-5-11(9)13-10;1-2-5-3-4/h1-4,9,11-13H,5-7H2;3H,2H2,1H3
InChIKeyHVKFMDQOVOMPJL-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.74
Rot. Bonds2

About 2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole;ethyl formate

2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole;ethyl formate (PubChem CID 158599107) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole;ethyl formate.

Molecular Properties

Compound Name2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole;ethyl formate
PubChem CID158599107
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole;ethyl formate
SMILESCCOC=O.c1ccc2c(c1)NC1CCNCC21
InChIInChI=1S/C11H14N2.C3H6O2/c1-2-4-10-8(3-1)9-7-12-6-5-11(9)13-10;1-2-5-3-4/h1-4,9,11-13H,5-7H2;3H,2H2,1H3
InChIKeyHVKFMDQOVOMPJL-UHFFFAOYSA-N
XLogP1.74
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole;ethyl formate?
The IUPAC name of 2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole;ethyl formate (CID 158599107) is 2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole;ethyl formate.
What is the SMILES notation for 2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole;ethyl formate?
The canonical SMILES for 2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole;ethyl formate is CCOC=O.c1ccc2c(c1)NC1CCNCC21.
What is the InChIKey of 2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole;ethyl formate?
The InChIKey is HVKFMDQOVOMPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2.C3H6O2/c1-2-4-10-8(3-1)9-7-12-6-5-11(9)13-10;1-2-5-3-4/h1-4,9,11-13H,5-7H2;3H,2H2,1H3.
What are the key properties of 2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole;ethyl formate?
2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole;ethyl formate has a molecular weight of 248.33 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole;ethyl formate is sourced from PubChem (CID 158599107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).