3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(1-prop-2-enylindol-3-yl)methanone

C21H26N2O — CID 71886045

IUPAC3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(1-prop-2-enylindol-3-yl)methanone
SMILESC=CCn1cc(C(=O)N2CCCC3CCCCC32)c2ccccc21
InChIInChI=1S/C21H26N2O/c1-2-13-22-15-18(17-10-4-6-12-20(17)22)21(24)23-14-7-9-16-8-3-5-11-19(16)23/h2,4,6,10,12,15-16,19H,1,3,5,7-9,11,13-14H2
InChIKeyUJYJWYSRIYLHTR-UHFFFAOYSA-N
MW322.45 g/mol
LogP4.62
Rot. Bonds3

About 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(1-prop-2-enylindol-3-yl)methanone

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(1-prop-2-enylindol-3-yl)methanone (PubChem CID 71886045) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(1-prop-2-enylindol-3-yl)methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(1-prop-2-enylindol-3-yl)methanone
PubChem CID71886045
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(1-prop-2-enylindol-3-yl)methanone
SMILESC=CCn1cc(C(=O)N2CCCC3CCCCC32)c2ccccc21
InChIInChI=1S/C21H26N2O/c1-2-13-22-15-18(17-10-4-6-12-20(17)22)21(24)23-14-7-9-16-8-3-5-11-19(16)23/h2,4,6,10,12,15-16,19H,1,3,5,7-9,11,13-14H2
InChIKeyUJYJWYSRIYLHTR-UHFFFAOYSA-N
XLogP4.62
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(1-prop-2-enylindol-3-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

Related Compounds

(1-benzylindol-3-yl)-(2-methylpyrrolidin-1-yl)methanone
CID 18711813
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-nitronaphthalen-1-yl)methanone
CID 11717052
3-(2-cyclohexylpyrrolidine-1-carbonyl)-1H-quinolin-4-one
CID 56818810
N-[[1-(1-ethylindole-3-carbonyl)piperidin-2-yl]methyl]methanesulfonamide
CID 47029988
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-2-methylphenyl)methanone
CID 102725146
(4-iodophenyl)-(1-prop-2-enylindol-3-yl)methanone
CID 170857263
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-hydroxy-2-methylphenyl)methanone
CID 82829954
[(4aS,7S,7aR)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1-methylindol-3-yl)methanone
CID 97365849
2-(3-acetylindol-1-yl)acetaldehyde
CID 130321343
4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[(2-fluorophenyl)methyl]naphthalene-1-carboxamide
CID 58708067
(1-ethylindol-3-yl)-[2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]methanone
CID 155983463
1-[4-[(2S)-2-cyclopentylpyrrolidine-1-carbonyl]phenyl]ethanone
CID 95334900

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(1-prop-2-enylindol-3-yl)methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(1-prop-2-enylindol-3-yl)methanone (CID 71886045) is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(1-prop-2-enylindol-3-yl)methanone.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(1-prop-2-enylindol-3-yl)methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(1-prop-2-enylindol-3-yl)methanone is C=CCn1cc(C(=O)N2CCCC3CCCCC32)c2ccccc21.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(1-prop-2-enylindol-3-yl)methanone?
The InChIKey is UJYJWYSRIYLHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O/c1-2-13-22-15-18(17-10-4-6-12-20(17)22)21(24)23-14-7-9-16-8-3-5-11-19(16)23/h2,4,6,10,12,15-16,19H,1,3,5,7-9,11,13-14H2.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(1-prop-2-enylindol-3-yl)methanone?
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(1-prop-2-enylindol-3-yl)methanone has a molecular weight of 322.45 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(1-prop-2-enylindol-3-yl)methanone is sourced from PubChem (CID 71886045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).