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

C24H32N2O — CID 126735106

IUPAC3-(1H-indol-3-yl)-4-methyl-1-(4-methyl-3,5,6,7,8,8a-hexahydro-2H-quinolin-1-yl)pentan-1-one
SMILESCC1=C2CCCCC2N(C(=O)CC(c2c[nH]c3ccccc23)C(C)C)CC1
InChIInChI=1S/C24H32N2O/c1-16(2)20(21-15-25-22-10-6-4-9-19(21)22)14-24(27)26-13-12-17(3)18-8-5-7-11-23(18)26/h4,6,9-10,15-16,20,23,25H,5,7-8,11-14H2,1-3H3
InChIKeyARFHRPNXTPQDHI-UHFFFAOYSA-N
MW364.53 g/mol
LogP5.79
Rot. Bonds4

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

3-(1H-indol-3-yl)-4-methyl-1-(4-methyl-3,5,6,7,8,8a-hexahydro-2H-quinolin-1-yl)pentan-1-one (PubChem CID 126735106) has the molecular formula C24H32N2O and a molecular weight of 364.53 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-4-methyl-1-(4-methyl-3,5,6,7,8,8a-hexahydro-2H-quinolin-1-yl)pentan-1-one.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-4-methyl-1-(4-methyl-3,5,6,7,8,8a-hexahydro-2H-quinolin-1-yl)pentan-1-one
PubChem CID126735106
Molecular FormulaC24H32N2O
Molecular Weight364.53 g/mol
Exact Mass364.25
IUPAC Name3-(1H-indol-3-yl)-4-methyl-1-(4-methyl-3,5,6,7,8,8a-hexahydro-2H-quinolin-1-yl)pentan-1-one
SMILESCC1=C2CCCCC2N(C(=O)CC(c2c[nH]c3ccccc23)C(C)C)CC1
InChIInChI=1S/C24H32N2O/c1-16(2)20(21-15-25-22-10-6-4-9-19(21)22)14-24(27)26-13-12-17(3)18-8-5-7-11-23(18)26/h4,6,9-10,15-16,20,23,25H,5,7-8,11-14H2,1-3H3
InChIKeyARFHRPNXTPQDHI-UHFFFAOYSA-N
XLogP5.79
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 55.79
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

sodium;1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylate;1-[3-(1H-indol-3-yl)-4-methylpentanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid
CID 158979399
1-(4-ethyl-3,5,6,7,8,8a-hexahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)propan-1-one
CID 126735085
(3R)-3-(1H-indol-3-yl)-4-methylpentanamide
CID 98241929
1-(azetidin-1-yl)-2-(1H-indol-3-yl)propan-1-one
CID 67186064
5-cyclohexyl-2-(1H-indol-3-yl)-4-oxopentanoic acid
CID 175403054
2-(1H-indol-3-yl)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone
CID 75475009
3-[(2S)-3-methyl-1-nitrobutan-2-yl]-1H-indole
CID 102028785
3-(1H-indol-3-yl)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]propan-1-one
CID 50980068
2-(1H-indol-3-yl)-1-[(2R)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]ethanone
CID 95779559
3-(1H-indol-3-yl)-1-[3-(oxolan-2-yl)pyrrolidin-1-yl]butan-1-one
CID 166252548
(3R)-3-(1H-indol-3-yl)-2-oxobutanoic acid
CID 118796912
(3S)-3-(1H-indol-3-yl)pentanoic acid
CID 7446864

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-4-methyl-1-(4-methyl-3,5,6,7,8,8a-hexahydro-2H-quinolin-1-yl)pentan-1-one?
The IUPAC name of 3-(1H-indol-3-yl)-4-methyl-1-(4-methyl-3,5,6,7,8,8a-hexahydro-2H-quinolin-1-yl)pentan-1-one (CID 126735106) is 3-(1H-indol-3-yl)-4-methyl-1-(4-methyl-3,5,6,7,8,8a-hexahydro-2H-quinolin-1-yl)pentan-1-one.
What is the SMILES notation for 3-(1H-indol-3-yl)-4-methyl-1-(4-methyl-3,5,6,7,8,8a-hexahydro-2H-quinolin-1-yl)pentan-1-one?
The canonical SMILES for 3-(1H-indol-3-yl)-4-methyl-1-(4-methyl-3,5,6,7,8,8a-hexahydro-2H-quinolin-1-yl)pentan-1-one is CC1=C2CCCCC2N(C(=O)CC(c2c[nH]c3ccccc23)C(C)C)CC1.
What is the InChIKey of 3-(1H-indol-3-yl)-4-methyl-1-(4-methyl-3,5,6,7,8,8a-hexahydro-2H-quinolin-1-yl)pentan-1-one?
The InChIKey is ARFHRPNXTPQDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O/c1-16(2)20(21-15-25-22-10-6-4-9-19(21)22)14-24(27)26-13-12-17(3)18-8-5-7-11-23(18)26/h4,6,9-10,15-16,20,23,25H,5,7-8,11-14H2,1-3H3.
What are the key properties of 3-(1H-indol-3-yl)-4-methyl-1-(4-methyl-3,5,6,7,8,8a-hexahydro-2H-quinolin-1-yl)pentan-1-one?
3-(1H-indol-3-yl)-4-methyl-1-(4-methyl-3,5,6,7,8,8a-hexahydro-2H-quinolin-1-yl)pentan-1-one has a molecular weight of 364.53 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-4-methyl-1-(4-methyl-3,5,6,7,8,8a-hexahydro-2H-quinolin-1-yl)pentan-1-one is sourced from PubChem (CID 126735106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).