1-azabicyclo[2.2.2]octan-4-ylmethyl 3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-8-carboxylate

C19H22N2O4 — CID 118644696

IUPAC1-azabicyclo[2.2.2]octan-4-ylmethyl 3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-8-carboxylate
SMILESO=C(OCC12CCN(CC1)CC2)c1c[nH]c2cc3c(cc12)OCCO3
InChIInChI=1S/C19H22N2O4/c22-18(25-12-19-1-4-21(5-2-19)6-3-19)14-11-20-15-10-17-16(9-13(14)15)23-7-8-24-17/h9-11,20H,1-8,12H2
InChIKeyBWFXWPBHQAEGKO-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.58
Rot. Bonds3

About 1-azabicyclo[2.2.2]octan-4-ylmethyl 3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-8-carboxylate

1-azabicyclo[2.2.2]octan-4-ylmethyl 3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-8-carboxylate (PubChem CID 118644696) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-4-ylmethyl 3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-8-carboxylate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-4-ylmethyl 3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-8-carboxylate
PubChem CID118644696
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name1-azabicyclo[2.2.2]octan-4-ylmethyl 3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-8-carboxylate
SMILESO=C(OCC12CCN(CC1)CC2)c1c[nH]c2cc3c(cc12)OCCO3
InChIInChI=1S/C19H22N2O4/c22-18(25-12-19-1-4-21(5-2-19)6-3-19)14-11-20-15-10-17-16(9-13(14)15)23-7-8-24-17/h9-11,20H,1-8,12H2
InChIKeyBWFXWPBHQAEGKO-UHFFFAOYSA-N
XLogP2.58
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-azabicyclo[2.2.2]octan-4-ylmethyl 3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-azabicyclo[2.2.2]octan-4-ylmethyl 5,6-dimethoxy-1H-indole-3-carboxylate;hydrochloride
CID 118644720
1-azabicyclo[2.2.2]octan-4-ylmethyl 5-methoxy-6-methyl-1H-indole-3-carboxylate
CID 118644571
1-azabicyclo[2.2.2]octan-4-ylmethyl 5-(difluoromethoxymethyl)-1H-indole-3-carboxylate
CID 129231040
1-azabicyclo[2.2.1]heptan-4-ylmethyl 5-chloro-1H-indole-3-carboxylate
CID 25234436
1-azabicyclo[2.2.1]heptan-4-ylmethyl 6-hydroxy-5-methoxy-1H-indole-3-carboxylate
CID 129236266
1-azabicyclo[2.2.1]heptan-4-ylmethyl 6-methoxy-1H-indole-3-carboxylate
CID 25234507
1-azabicyclo[2.2.2]octan-4-ylmethyl 5-fluoro-4-hydroxy-1H-indole-3-carboxylate
CID 122546933
1-azabicyclo[2.2.2]octan-4-ylmethyl 4-methoxy-5-(2,2,2-trifluoroethoxy)-1H-indole-3-carboxylate
CID 118644649
1-azabicyclo[2.2.1]heptan-4-ylmethyl 5-methoxy-4-methyl-1H-indole-3-carboxylate
CID 129236250
1-azabicyclo[2.2.2]octan-4-ylmethyl 1H-indazole-3-carboxylate
CID 25234348
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1H-indole-3-carboxylate
CID 7644968
1-(5H-[1,3]dioxolo[4,5-f]indol-7-yl)-2-(ethylamino)ethanone
CID 82498068

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-4-ylmethyl 3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-8-carboxylate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-4-ylmethyl 3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-8-carboxylate (CID 118644696) is 1-azabicyclo[2.2.2]octan-4-ylmethyl 3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-8-carboxylate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-4-ylmethyl 3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-8-carboxylate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-4-ylmethyl 3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-8-carboxylate is O=C(OCC12CCN(CC1)CC2)c1c[nH]c2cc3c(cc12)OCCO3.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-4-ylmethyl 3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-8-carboxylate?
The InChIKey is BWFXWPBHQAEGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c22-18(25-12-19-1-4-21(5-2-19)6-3-19)14-11-20-15-10-17-16(9-13(14)15)23-7-8-24-17/h9-11,20H,1-8,12H2.
What are the key properties of 1-azabicyclo[2.2.2]octan-4-ylmethyl 3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-8-carboxylate?
1-azabicyclo[2.2.2]octan-4-ylmethyl 3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-8-carboxylate has a molecular weight of 342.40 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-4-ylmethyl 3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole-8-carboxylate is sourced from PubChem (CID 118644696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).