3-(1H-indol-3-yl)-1-(4-methoxyimino-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)propan-1-one

C21H27N3O2 — CID 78162445

IUPAC3-(1H-indol-3-yl)-1-(4-methoxyimino-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)propan-1-one
SMILESCON=C1CCN(C(=O)CCc2c[nH]c3ccccc23)C2CCCCC12
InChIInChI=1S/C21H27N3O2/c1-26-23-19-12-13-24(20-9-5-3-7-17(19)20)21(25)11-10-15-14-22-18-8-4-2-6-16(15)18/h2,4,6,8,14,17,20,22H,3,5,7,9-13H2,1H3
InChIKeyAQZHGJXAIVJELI-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.89
Rot. Bonds4

About 3-(1H-indol-3-yl)-1-(4-methoxyimino-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)propan-1-one

3-(1H-indol-3-yl)-1-(4-methoxyimino-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)propan-1-one (PubChem CID 78162445) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-1-(4-methoxyimino-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-1-(4-methoxyimino-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)propan-1-one
PubChem CID78162445
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name3-(1H-indol-3-yl)-1-(4-methoxyimino-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)propan-1-one
SMILESCON=C1CCN(C(=O)CCc2c[nH]c3ccccc23)C2CCCCC12
InChIInChI=1S/C21H27N3O2/c1-26-23-19-12-13-24(20-9-5-3-7-17(19)20)21(25)11-10-15-14-22-18-8-4-2-6-16(15)18/h2,4,6,8,14,17,20,22H,3,5,7,9-13H2,1H3
InChIKeyAQZHGJXAIVJELI-UHFFFAOYSA-N
XLogP3.89
TPSA57.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(3aS,9aR)-1-acetyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-3-(1H-indol-3-yl)propan-1-one
CID 110136219
(2R)-1-[3-(1H-indol-3-yl)propanoyl]piperidine-2-carboxylic acid
CID 92650290
1-(4-ethyl-3,5,6,7,8,8a-hexahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)propan-1-one
CID 126735085
N-[[1-[3-(1H-indol-3-yl)propanoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 43073224
1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 97017418
3-(1H-indol-3-yl)-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
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3-(1H-indol-3-yl)-1-[3-(methoxymethyl)pyrrolidin-1-yl]propan-1-one
CID 64598046
(2R)-N,N-diethyl-1-[3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxamide
CID 95196011
1-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-(1H-indol-3-yl)propan-1-one
CID 94061393
4-(1H-indol-3-yl)-1-(3-methoxypyrrolidin-1-yl)butan-1-one
CID 103536932
1-(3-hydroxy-4-methylpiperidin-1-yl)-3-(1H-indol-3-yl)propan-1-one
CID 103900607
1-[(4aR,8aR)-6-[2-(4-fluorophenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 126466525

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-1-(4-methoxyimino-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)propan-1-one?
The IUPAC name of 3-(1H-indol-3-yl)-1-(4-methoxyimino-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)propan-1-one (CID 78162445) is 3-(1H-indol-3-yl)-1-(4-methoxyimino-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)propan-1-one.
What is the SMILES notation for 3-(1H-indol-3-yl)-1-(4-methoxyimino-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)propan-1-one?
The canonical SMILES for 3-(1H-indol-3-yl)-1-(4-methoxyimino-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)propan-1-one is CON=C1CCN(C(=O)CCc2c[nH]c3ccccc23)C2CCCCC12.
What is the InChIKey of 3-(1H-indol-3-yl)-1-(4-methoxyimino-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)propan-1-one?
The InChIKey is AQZHGJXAIVJELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-26-23-19-12-13-24(20-9-5-3-7-17(19)20)21(25)11-10-15-14-22-18-8-4-2-6-16(15)18/h2,4,6,8,14,17,20,22H,3,5,7,9-13H2,1H3.
What are the key properties of 3-(1H-indol-3-yl)-1-(4-methoxyimino-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)propan-1-one?
3-(1H-indol-3-yl)-1-(4-methoxyimino-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)propan-1-one has a molecular weight of 353.47 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-1-(4-methoxyimino-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)propan-1-one is sourced from PubChem (CID 78162445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).