5-ethylbicyclo[2.2.2]oct-2-ene;ethyl bicyclo[2.2.2]oct-5-ene-2-carboxylate;bis(2-(1H-indol-3-yl)ethanamine);propane

C44H64N4O2 — CID 144539668

IUPAC5-ethylbicyclo[2.2.2]oct-2-ene;ethyl bicyclo[2.2.2]oct-5-ene-2-carboxylate;bis(2-(1H-indol-3-yl)ethanamine);propane
SMILESCCC.CCC1CC2C=CC1CC2.CCOC(=O)C1CC2C=CC1CC2.NCCc1c[nH]c2ccccc12.NCCc1c[nH]c2ccccc12
InChIInChI=1S/C11H16O2.2C10H12N2.C10H16.C3H8/c1-2-13-11(12)10-7-8-3-5-9(10)6-4-8;2*11-6-5-8-7-12-10-4-2-1-3-9(8)10;1-2-9-7-8-3-5-10(9)6-4-8;1-3-2/h3,5,8-10H,2,4,6-7H2,1H3;2*1-4,7,12H,5-6,11H2;3,5,8-10H,2,4,6-7H2,1H3;3H2,1-2H3
InChIKeyYLOGLJXFLBJIHC-UHFFFAOYSA-N
MW681.02 g/mol
LogP9.90
Rot. Bonds7

About 5-ethylbicyclo[2.2.2]oct-2-ene;ethyl bicyclo[2.2.2]oct-5-ene-2-carboxylate;bis(2-(1H-indol-3-yl)ethanamine);propane

5-ethylbicyclo[2.2.2]oct-2-ene;ethyl bicyclo[2.2.2]oct-5-ene-2-carboxylate;bis(2-(1H-indol-3-yl)ethanamine);propane (PubChem CID 144539668) has the molecular formula C44H64N4O2 and a molecular weight of 681.02 g/mol. Its IUPAC name is 5-ethylbicyclo[2.2.2]oct-2-ene;ethyl bicyclo[2.2.2]oct-5-ene-2-carboxylate;bis(2-(1H-indol-3-yl)ethanamine);propane.

Molecular Properties

Compound Name5-ethylbicyclo[2.2.2]oct-2-ene;ethyl bicyclo[2.2.2]oct-5-ene-2-carboxylate;bis(2-(1H-indol-3-yl)ethanamine);propane
PubChem CID144539668
Molecular FormulaC44H64N4O2
Molecular Weight681.02 g/mol
Exact Mass680.50
IUPAC Name5-ethylbicyclo[2.2.2]oct-2-ene;ethyl bicyclo[2.2.2]oct-5-ene-2-carboxylate;bis(2-(1H-indol-3-yl)ethanamine);propane
SMILESCCC.CCC1CC2C=CC1CC2.CCOC(=O)C1CC2C=CC1CC2.NCCc1c[nH]c2ccccc12.NCCc1c[nH]c2ccccc12
InChIInChI=1S/C11H16O2.2C10H12N2.C10H16.C3H8/c1-2-13-11(12)10-7-8-3-5-9(10)6-4-8;2*11-6-5-8-7-12-10-4-2-1-3-9(8)10;1-2-9-7-8-3-5-10(9)6-4-8;1-3-2/h3,5,8-10H,2,4,6-7H2,1H3;2*1-4,7,12H,5-6,11H2;3,5,8-10H,2,4,6-7H2,1H3;3H2,1-2H3
InChIKeyYLOGLJXFLBJIHC-UHFFFAOYSA-N
XLogP9.90
TPSA109.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.02
LogP ≤ 59.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-ethylbicyclo[2.2.2]oct-2-ene;ethyl bicyclo[2.2.2]oct-5-ene-2-carboxylate;bis(2-(1H-indol-3-yl)ethanamine);propane 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

Methyl 4-(indol-3-yl)butyrate
CID 85010
TRPM8 antagonist 2
CID 57055437
Ethyl 4-(1h-indol-3-yl)butanoate
CID 292652
3-[2-[(Adamantane-2-carbonyl)-amino]-3-(1H-indol-3-yl)-2-methyl-propionylamino]-4-phenyl-butyric acid
CID 44368611
(1H-Indol-3-yl)-acetic acid 2-(2-1H-indol-3-yl-acetoxy)-ethyl ester
CID 582695
2-adamantyl N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 9983419
[2-(1H-Indol-3-yl)-1-methyl-1-phenethylcarbamoyl-ethyl]-carbamic acid adamantan-2-yl ester
CID 10323690
methyl (2S)-3-(1H-indol-3-yl)-2-[[2-[2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]benzoyl]amino]propanoate
CID 11158003
(R)-Cyclohexyl-{(3S,4S)-3-[4-(1H-indol-3-yl)-piperidin-1-ylmethyl]-4-phenyl-pyrrolidin-1-yl}-acetic acid
CID 44401731
[2-(1H-Indol-3-yl)-1-methyl-1-(3-phenyl-propylcarbamoyl)-ethyl]-carbamic acid adamantan-2-yl ester
CID 9983949
[2-(1H-Indol-3-yl)-1-methyl-1-(methyl-phenethyl-carbamoyl)-ethyl]-carbamic acid adamantan-2-yl ester
CID 10279334
[2-(1H-Indol-3-yl)-1-methyl-1-phenylcarbamoyl-ethyl]-carbamic acid adamantan-2-yl ester
CID 10367509

Frequently Asked Questions

What is the IUPAC name of 5-ethylbicyclo[2.2.2]oct-2-ene;ethyl bicyclo[2.2.2]oct-5-ene-2-carboxylate;bis(2-(1H-indol-3-yl)ethanamine);propane?
The IUPAC name of 5-ethylbicyclo[2.2.2]oct-2-ene;ethyl bicyclo[2.2.2]oct-5-ene-2-carboxylate;bis(2-(1H-indol-3-yl)ethanamine);propane (CID 144539668) is 5-ethylbicyclo[2.2.2]oct-2-ene;ethyl bicyclo[2.2.2]oct-5-ene-2-carboxylate;bis(2-(1H-indol-3-yl)ethanamine);propane.
What is the SMILES notation for 5-ethylbicyclo[2.2.2]oct-2-ene;ethyl bicyclo[2.2.2]oct-5-ene-2-carboxylate;bis(2-(1H-indol-3-yl)ethanamine);propane?
The canonical SMILES for 5-ethylbicyclo[2.2.2]oct-2-ene;ethyl bicyclo[2.2.2]oct-5-ene-2-carboxylate;bis(2-(1H-indol-3-yl)ethanamine);propane is CCC.CCC1CC2C=CC1CC2.CCOC(=O)C1CC2C=CC1CC2.NCCc1c[nH]c2ccccc12.NCCc1c[nH]c2ccccc12.
What is the InChIKey of 5-ethylbicyclo[2.2.2]oct-2-ene;ethyl bicyclo[2.2.2]oct-5-ene-2-carboxylate;bis(2-(1H-indol-3-yl)ethanamine);propane?
The InChIKey is YLOGLJXFLBJIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2.2C10H12N2.C10H16.C3H8/c1-2-13-11(12)10-7-8-3-5-9(10)6-4-8;2*11-6-5-8-7-12-10-4-2-1-3-9(8)10;1-2-9-7-8-3-5-10(9)6-4-8;1-3-2/h3,5,8-10H,2,4,6-7H2,1H3;2*1-4,7,12H,5-6,11H2;3,5,8-10H,2,4,6-7H2,1H3;3H2,1-2H3.
What are the key properties of 5-ethylbicyclo[2.2.2]oct-2-ene;ethyl bicyclo[2.2.2]oct-5-ene-2-carboxylate;bis(2-(1H-indol-3-yl)ethanamine);propane?
5-ethylbicyclo[2.2.2]oct-2-ene;ethyl bicyclo[2.2.2]oct-5-ene-2-carboxylate;bis(2-(1H-indol-3-yl)ethanamine);propane has a molecular weight of 681.02 g/mol, XLogP of 9.90, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylbicyclo[2.2.2]oct-2-ene;ethyl bicyclo[2.2.2]oct-5-ene-2-carboxylate;bis(2-(1H-indol-3-yl)ethanamine);propane is sourced from PubChem (CID 144539668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).