[5-(4-ethyloxane-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-(1H-indol-6-yl)methanone

C23H29N3O3 — CID 138048826

IUPAC[5-(4-ethyloxane-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-(1H-indol-6-yl)methanone
SMILESCCC1(C(=O)N2CC3CCC2CN3C(=O)c2ccc3cc[nH]c3c2)CCOCC1
InChIInChI=1S/C23H29N3O3/c1-2-23(8-11-29-12-9-23)22(28)26-15-18-5-6-19(26)14-25(18)21(27)17-4-3-16-7-10-24-20(16)13-17/h3-4,7,10,13,18-19,24H,2,5-6,8-9,11-12,14-15H2,1H3
InChIKeyKZUDAURQBIBYBL-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.19
Rot. Bonds3

About [5-(4-ethyloxane-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-(1H-indol-6-yl)methanone

[5-(4-ethyloxane-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-(1H-indol-6-yl)methanone (PubChem CID 138048826) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is [5-(4-ethyloxane-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-(1H-indol-6-yl)methanone.

Molecular Properties

Compound Name[5-(4-ethyloxane-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-(1H-indol-6-yl)methanone
PubChem CID138048826
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name[5-(4-ethyloxane-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-(1H-indol-6-yl)methanone
SMILESCCC1(C(=O)N2CC3CCC2CN3C(=O)c2ccc3cc[nH]c3c2)CCOCC1
InChIInChI=1S/C23H29N3O3/c1-2-23(8-11-29-12-9-23)22(28)26-15-18-5-6-19(26)14-25(18)21(27)17-4-3-16-7-10-24-20(16)13-17/h3-4,7,10,13,18-19,24H,2,5-6,8-9,11-12,14-15H2,1H3
InChIKeyKZUDAURQBIBYBL-UHFFFAOYSA-N
XLogP3.19
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [5-(4-ethyloxane-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-(1H-indol-6-yl)methanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-(4-ethyloxane-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-(1H-indol-6-yl)methanone?
The IUPAC name of [5-(4-ethyloxane-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-(1H-indol-6-yl)methanone (CID 138048826) is [5-(4-ethyloxane-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-(1H-indol-6-yl)methanone.
What is the SMILES notation for [5-(4-ethyloxane-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-(1H-indol-6-yl)methanone?
The canonical SMILES for [5-(4-ethyloxane-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-(1H-indol-6-yl)methanone is CCC1(C(=O)N2CC3CCC2CN3C(=O)c2ccc3cc[nH]c3c2)CCOCC1.
What is the InChIKey of [5-(4-ethyloxane-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-(1H-indol-6-yl)methanone?
The InChIKey is KZUDAURQBIBYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-2-23(8-11-29-12-9-23)22(28)26-15-18-5-6-19(26)14-25(18)21(27)17-4-3-16-7-10-24-20(16)13-17/h3-4,7,10,13,18-19,24H,2,5-6,8-9,11-12,14-15H2,1H3.
What are the key properties of [5-(4-ethyloxane-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-(1H-indol-6-yl)methanone?
[5-(4-ethyloxane-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-(1H-indol-6-yl)methanone has a molecular weight of 395.50 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-ethyloxane-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-(1H-indol-6-yl)methanone is sourced from PubChem (CID 138048826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).