1-(4-ethyl-3,5,6,7,8,8a-hexahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)propan-1-one

C22H28N2O — CID 126735085

IUPAC1-(4-ethyl-3,5,6,7,8,8a-hexahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)propan-1-one
SMILESCCC1=C2CCCCC2N(C(=O)CCc2c[nH]c3ccccc23)CC1
InChIInChI=1S/C22H28N2O/c1-2-16-13-14-24(21-10-6-4-8-19(16)21)22(25)12-11-17-15-23-20-9-5-3-7-18(17)20/h3,5,7,9,15,21,23H,2,4,6,8,10-14H2,1H3
InChIKeyDYXDGSKHHJRFBB-UHFFFAOYSA-N
MW336.48 g/mol
LogP4.98
Rot. Bonds4

About 1-(4-ethyl-3,5,6,7,8,8a-hexahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)propan-1-one

1-(4-ethyl-3,5,6,7,8,8a-hexahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)propan-1-one (PubChem CID 126735085) has the molecular formula C22H28N2O and a molecular weight of 336.48 g/mol. Its IUPAC name is 1-(4-ethyl-3,5,6,7,8,8a-hexahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-ethyl-3,5,6,7,8,8a-hexahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)propan-1-one
PubChem CID126735085
Molecular FormulaC22H28N2O
Molecular Weight336.48 g/mol
Exact Mass336.22
IUPAC Name1-(4-ethyl-3,5,6,7,8,8a-hexahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)propan-1-one
SMILESCCC1=C2CCCCC2N(C(=O)CCc2c[nH]c3ccccc23)CC1
InChIInChI=1S/C22H28N2O/c1-2-16-13-14-24(21-10-6-4-8-19(16)21)22(25)12-11-17-15-23-20-9-5-3-7-18(17)20/h3,5,7,9,15,21,23H,2,4,6,8,10-14H2,1H3
InChIKeyDYXDGSKHHJRFBB-UHFFFAOYSA-N
XLogP4.98
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 94783773
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CID 92650290
3-(1H-indol-3-yl)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]propan-1-one
CID 50980068
3-(1H-indol-3-yl)-1-(4-methoxyimino-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)propan-1-one
CID 78162445
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
N-[[1-[3-(1H-indol-3-yl)propanoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 43073224
(2R)-N,N-diethyl-1-[3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxamide
CID 95196011
6-[1-[3-(1H-indol-3-yl)propanoyl]pyrrolidin-2-yl]-1H-pyrimidin-2-one
CID 110114854
1-[(2S)-2-[5-(2-aminopyrimidin-5-yl)-2-pyridinyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 92615778
3-(1H-indol-3-yl)-1-[(2S)-2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 125009412
4-(1H-indol-3-yl)-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]butan-1-one
CID 94787896
1-[2-(1H-imidazol-2-yl)piperidin-1-yl]-4-(1H-indol-3-yl)butan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethyl-3,5,6,7,8,8a-hexahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)propan-1-one?
The IUPAC name of 1-(4-ethyl-3,5,6,7,8,8a-hexahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)propan-1-one (CID 126735085) is 1-(4-ethyl-3,5,6,7,8,8a-hexahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)propan-1-one.
What is the SMILES notation for 1-(4-ethyl-3,5,6,7,8,8a-hexahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)propan-1-one?
The canonical SMILES for 1-(4-ethyl-3,5,6,7,8,8a-hexahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)propan-1-one is CCC1=C2CCCCC2N(C(=O)CCc2c[nH]c3ccccc23)CC1.
What is the InChIKey of 1-(4-ethyl-3,5,6,7,8,8a-hexahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)propan-1-one?
The InChIKey is DYXDGSKHHJRFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O/c1-2-16-13-14-24(21-10-6-4-8-19(16)21)22(25)12-11-17-15-23-20-9-5-3-7-18(17)20/h3,5,7,9,15,21,23H,2,4,6,8,10-14H2,1H3.
What are the key properties of 1-(4-ethyl-3,5,6,7,8,8a-hexahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)propan-1-one?
1-(4-ethyl-3,5,6,7,8,8a-hexahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)propan-1-one has a molecular weight of 336.48 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethyl-3,5,6,7,8,8a-hexahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 126735085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).