4-ethenyl-2-ethyl-1-methylcyclohexane;2-(5-fluoro-1H-indol-3-yl)acetamide;2-[2-(1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]octan-6-ol

C38H51FN4O2 — CID 144539627

IUPAC4-ethenyl-2-ethyl-1-methylcyclohexane;2-(5-fluoro-1H-indol-3-yl)acetamide;2-[2-(1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]octan-6-ol
SMILESC=CC1CCC(C)C(CC)C1.NC(=O)Cc1c[nH]c2ccc(F)cc12.OC1CC2CCC1N(CCc1c[nH]c3ccccc13)C2
InChIInChI=1S/C17H22N2O.C11H20.C10H9FN2O/c20-17-9-12-5-6-16(17)19(11-12)8-7-13-10-18-15-4-2-1-3-14(13)15;1-4-10-7-6-9(3)11(5-2)8-10;11-7-1-2-9-8(4-7)6(5-13-9)3-10(12)14/h1-4,10,12,16-18,20H,5-9,11H2;4,9-11H,1,5-8H2,2-3H3;1-2,4-5,13H,3H2,(H2,12,14)
InChIKeyWOIAFBPELXIUNS-UHFFFAOYSA-N
MW614.85 g/mol
LogP7.53
Rot. Bonds7

About 4-ethenyl-2-ethyl-1-methylcyclohexane;2-(5-fluoro-1H-indol-3-yl)acetamide;2-[2-(1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]octan-6-ol

4-ethenyl-2-ethyl-1-methylcyclohexane;2-(5-fluoro-1H-indol-3-yl)acetamide;2-[2-(1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]octan-6-ol (PubChem CID 144539627) has the molecular formula C38H51FN4O2 and a molecular weight of 614.85 g/mol. Its IUPAC name is 4-ethenyl-2-ethyl-1-methylcyclohexane;2-(5-fluoro-1H-indol-3-yl)acetamide;2-[2-(1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]octan-6-ol.

Molecular Properties

Compound Name4-ethenyl-2-ethyl-1-methylcyclohexane;2-(5-fluoro-1H-indol-3-yl)acetamide;2-[2-(1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]octan-6-ol
PubChem CID144539627
Molecular FormulaC38H51FN4O2
Molecular Weight614.85 g/mol
Exact Mass614.40
IUPAC Name4-ethenyl-2-ethyl-1-methylcyclohexane;2-(5-fluoro-1H-indol-3-yl)acetamide;2-[2-(1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]octan-6-ol
SMILESC=CC1CCC(C)C(CC)C1.NC(=O)Cc1c[nH]c2ccc(F)cc12.OC1CC2CCC1N(CCc1c[nH]c3ccccc13)C2
InChIInChI=1S/C17H22N2O.C11H20.C10H9FN2O/c20-17-9-12-5-6-16(17)19(11-12)8-7-13-10-18-15-4-2-1-3-14(13)15;1-4-10-7-6-9(3)11(5-2)8-10;11-7-1-2-9-8(4-7)6(5-13-9)3-10(12)14/h1-4,10,12,16-18,20H,5-9,11H2;4,9-11H,1,5-8H2,2-3H3;1-2,4-5,13H,3H2,(H2,12,14)
InChIKeyWOIAFBPELXIUNS-UHFFFAOYSA-N
XLogP7.53
TPSA98.14 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.85
LogP ≤ 57.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-ethenyl-2-ethyl-1-methylcyclohexane;2-(5-fluoro-1H-indol-3-yl)acetamide;2-[2-(1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]octan-6-ol with MolForge

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Related Compounds

P3-P3' Entry 1
CID 166611763
P3-P3' Entry 2
CID 166611764
P3-P3' Entry 3
CID 166611765
N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-2-(2-phenyl-1H-indol-3-yl)acetamide
CID 44534107
(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(1S,2S,3S)-3-[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-butanoyl]-2-piperidyl]-1-benzyl-2,3-dihydroxy-propyl]-3-methyl-butanamide
CID 70694540
(4R)-N-[(2R)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carboxamide
CID 44306330
1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-indol-2-yl)pentan-2-yl]indole-6-carboxamide
CID 10279999
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1R)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-2-(1H-indol-3-yl)acetamide
CID 11387027
3-[7-fluoro-1-(2-hydroxy-3-piperidin-1-ylpropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22409284
3-[5-fluoro-1-(2-hydroxy-3-piperidin-1-ylpropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22409339
3-[5-fluoro-1-(2-hydroxy-3-piperidin-1-ylpropyl)indol-3-yl]-4-(5-fluoro-1H-indol-3-yl)pyrrole-2,5-dione
CID 22409463
3-[6-fluoro-1-(2-hydroxy-3-piperidin-1-ylpropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22409625

Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-2-ethyl-1-methylcyclohexane;2-(5-fluoro-1H-indol-3-yl)acetamide;2-[2-(1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]octan-6-ol?
The IUPAC name of 4-ethenyl-2-ethyl-1-methylcyclohexane;2-(5-fluoro-1H-indol-3-yl)acetamide;2-[2-(1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]octan-6-ol (CID 144539627) is 4-ethenyl-2-ethyl-1-methylcyclohexane;2-(5-fluoro-1H-indol-3-yl)acetamide;2-[2-(1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]octan-6-ol.
What is the SMILES notation for 4-ethenyl-2-ethyl-1-methylcyclohexane;2-(5-fluoro-1H-indol-3-yl)acetamide;2-[2-(1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]octan-6-ol?
The canonical SMILES for 4-ethenyl-2-ethyl-1-methylcyclohexane;2-(5-fluoro-1H-indol-3-yl)acetamide;2-[2-(1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]octan-6-ol is C=CC1CCC(C)C(CC)C1.NC(=O)Cc1c[nH]c2ccc(F)cc12.OC1CC2CCC1N(CCc1c[nH]c3ccccc13)C2.
What is the InChIKey of 4-ethenyl-2-ethyl-1-methylcyclohexane;2-(5-fluoro-1H-indol-3-yl)acetamide;2-[2-(1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]octan-6-ol?
The InChIKey is WOIAFBPELXIUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O.C11H20.C10H9FN2O/c20-17-9-12-5-6-16(17)19(11-12)8-7-13-10-18-15-4-2-1-3-14(13)15;1-4-10-7-6-9(3)11(5-2)8-10;11-7-1-2-9-8(4-7)6(5-13-9)3-10(12)14/h1-4,10,12,16-18,20H,5-9,11H2;4,9-11H,1,5-8H2,2-3H3;1-2,4-5,13H,3H2,(H2,12,14).
What are the key properties of 4-ethenyl-2-ethyl-1-methylcyclohexane;2-(5-fluoro-1H-indol-3-yl)acetamide;2-[2-(1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]octan-6-ol?
4-ethenyl-2-ethyl-1-methylcyclohexane;2-(5-fluoro-1H-indol-3-yl)acetamide;2-[2-(1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]octan-6-ol has a molecular weight of 614.85 g/mol, XLogP of 7.53, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-2-ethyl-1-methylcyclohexane;2-(5-fluoro-1H-indol-3-yl)acetamide;2-[2-(1H-indol-3-yl)ethyl]-2-azabicyclo[2.2.2]octan-6-ol is sourced from PubChem (CID 144539627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).