1-(1H-indol-3-yl)-4,4-dimethyl-2-(2-methylbutan-2-ylamino)hexan-3-one

C21H32N2O — CID 138496335

IUPAC1-(1H-indol-3-yl)-4,4-dimethyl-2-(2-methylbutan-2-ylamino)hexan-3-one
SMILESCCC(C)(C)NC(Cc1c[nH]c2ccccc12)C(=O)C(C)(C)CC
InChIInChI=1S/C21H32N2O/c1-7-20(3,4)19(24)18(23-21(5,6)8-2)13-15-14-22-17-12-10-9-11-16(15)17/h9-12,14,18,22-23H,7-8,13H2,1-6H3
InChIKeyZUOFETZBCHFPRK-UHFFFAOYSA-N
MW328.50 g/mol
LogP4.86
Rot. Bonds8

About 1-(1H-indol-3-yl)-4,4-dimethyl-2-(2-methylbutan-2-ylamino)hexan-3-one

1-(1H-indol-3-yl)-4,4-dimethyl-2-(2-methylbutan-2-ylamino)hexan-3-one (PubChem CID 138496335) has the molecular formula C21H32N2O and a molecular weight of 328.50 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-4,4-dimethyl-2-(2-methylbutan-2-ylamino)hexan-3-one.

Molecular Properties

Compound Name1-(1H-indol-3-yl)-4,4-dimethyl-2-(2-methylbutan-2-ylamino)hexan-3-one
PubChem CID138496335
Molecular FormulaC21H32N2O
Molecular Weight328.50 g/mol
Exact Mass328.25
IUPAC Name1-(1H-indol-3-yl)-4,4-dimethyl-2-(2-methylbutan-2-ylamino)hexan-3-one
SMILESCCC(C)(C)NC(Cc1c[nH]c2ccccc12)C(=O)C(C)(C)CC
InChIInChI=1S/C21H32N2O/c1-7-20(3,4)19(24)18(23-21(5,6)8-2)13-15-14-22-17-12-10-9-11-16(15)17/h9-12,14,18,22-23H,7-8,13H2,1-6H3
InChIKeyZUOFETZBCHFPRK-UHFFFAOYSA-N
XLogP4.86
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-(1H-indol-3-yl)-4,4-dimethyl-2-(2-methylbutan-2-ylamino)hexan-3-one with MolForge

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Related Compounds

(2S)-2-(ethylamino)-3-(1H-indol-3-yl)propanethioic S-acid
CID 175924820
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]formamide
CID 123425108
(2S)-3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid;3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid
CID 67623773
(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxyamino]propanoic acid
CID 129192457
N-[1-(tert-butylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylboronamidic acid
CID 59768352
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
ethane;3-(1H-indol-3-yl)-N-methyl-2-(methylamino)propanamide
CID 144733138
(2S)-2-(hydroxyamino)-3-(1H-indol-3-yl)propanoate
CID 45266744
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
(2S)-3-(1H-indol-3-yl)-2-(2-oxopropylamino)propanoic acid
CID 175532866
tert-butyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617478

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-4,4-dimethyl-2-(2-methylbutan-2-ylamino)hexan-3-one?
The IUPAC name of 1-(1H-indol-3-yl)-4,4-dimethyl-2-(2-methylbutan-2-ylamino)hexan-3-one (CID 138496335) is 1-(1H-indol-3-yl)-4,4-dimethyl-2-(2-methylbutan-2-ylamino)hexan-3-one.
What is the SMILES notation for 1-(1H-indol-3-yl)-4,4-dimethyl-2-(2-methylbutan-2-ylamino)hexan-3-one?
The canonical SMILES for 1-(1H-indol-3-yl)-4,4-dimethyl-2-(2-methylbutan-2-ylamino)hexan-3-one is CCC(C)(C)NC(Cc1c[nH]c2ccccc12)C(=O)C(C)(C)CC.
What is the InChIKey of 1-(1H-indol-3-yl)-4,4-dimethyl-2-(2-methylbutan-2-ylamino)hexan-3-one?
The InChIKey is ZUOFETZBCHFPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O/c1-7-20(3,4)19(24)18(23-21(5,6)8-2)13-15-14-22-17-12-10-9-11-16(15)17/h9-12,14,18,22-23H,7-8,13H2,1-6H3.
What are the key properties of 1-(1H-indol-3-yl)-4,4-dimethyl-2-(2-methylbutan-2-ylamino)hexan-3-one?
1-(1H-indol-3-yl)-4,4-dimethyl-2-(2-methylbutan-2-ylamino)hexan-3-one has a molecular weight of 328.50 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-yl)-4,4-dimethyl-2-(2-methylbutan-2-ylamino)hexan-3-one is sourced from PubChem (CID 138496335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).