4-(1H-indol-3-yl)-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butan-1-one

C22H30N2O — CID 154808721

IUPAC4-(1H-indol-3-yl)-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butan-1-one
SMILESCC1(C)C[C@@H]2C[C@](C)(CN2C(=O)CCCc2c[nH]c3ccccc23)C1
InChIInChI=1S/C22H30N2O/c1-21(2)11-17-12-22(3,14-21)15-24(17)20(25)10-6-7-16-13-23-19-9-5-4-8-18(16)19/h4-5,8-9,13,17,23H,6-7,10-12,14-15H2,1-3H3/t17-,22+/m1/s1
InChIKeyQPSXUQATDXZIHV-VGSWGCGISA-N
MW338.50 g/mol
LogP4.92
Rot. Bonds4

About 4-(1H-indol-3-yl)-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butan-1-one

4-(1H-indol-3-yl)-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butan-1-one (PubChem CID 154808721) has the molecular formula C22H30N2O and a molecular weight of 338.50 g/mol. Its IUPAC name is 4-(1H-indol-3-yl)-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butan-1-one.

Molecular Properties

Compound Name4-(1H-indol-3-yl)-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butan-1-one
PubChem CID154808721
Molecular FormulaC22H30N2O
Molecular Weight338.50 g/mol
Exact Mass338.24
IUPAC Name4-(1H-indol-3-yl)-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butan-1-one
SMILESCC1(C)C[C@@H]2C[C@](C)(CN2C(=O)CCCc2c[nH]c3ccccc23)C1
InChIInChI=1S/C22H30N2O/c1-21(2)11-17-12-22(3,14-21)15-24(17)20(25)10-6-7-16-13-23-19-9-5-4-8-18(16)19/h4-5,8-9,13,17,23H,6-7,10-12,14-15H2,1-3H3/t17-,22+/m1/s1
InChIKeyQPSXUQATDXZIHV-VGSWGCGISA-N
XLogP4.92
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 4-(1H-indol-3-yl)-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butan-1-one with MolForge

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Launch Full Analysis

Related Compounds

N-[3-(1H-indol-3-yl)-1-oxo-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propan-2-yl]heptanamide
CID 42704873
2-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
CID 3154303
[3-[(dimethylamino)methyl]-1H-indol-6-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 57456450
1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butan-1-one
CID 98511634
1-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 97093757
(2R,3S)-4-[4-(1H-indol-3-yl)butanoyl]-N,N,2,3-tetramethylpiperazine-1-sulfonamide
CID 169416860
1-[4-(1H-indol-3-yl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256041
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 7761904
4-(1H-indol-3-yl)-1-pyrrolidin-1-ylbutan-1-one
CID 18108564
1-[4-(1H-indol-3-yl)butanoyl]piperazine-2-carboxamide
CID 155982994
4-(1H-indol-3-yl)-1-(3-methoxypyrrolidin-1-yl)butan-1-one
CID 103536932
(2R)-1-[4-(1H-indol-3-yl)butanoyl]-4-methylpiperazine-2-carboxamide
CID 124942544

Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-3-yl)-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butan-1-one?
The IUPAC name of 4-(1H-indol-3-yl)-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butan-1-one (CID 154808721) is 4-(1H-indol-3-yl)-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butan-1-one.
What is the SMILES notation for 4-(1H-indol-3-yl)-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butan-1-one?
The canonical SMILES for 4-(1H-indol-3-yl)-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butan-1-one is CC1(C)C[C@@H]2C[C@](C)(CN2C(=O)CCCc2c[nH]c3ccccc23)C1.
What is the InChIKey of 4-(1H-indol-3-yl)-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butan-1-one?
The InChIKey is QPSXUQATDXZIHV-VGSWGCGISA-N. The full InChI is InChI=1S/C22H30N2O/c1-21(2)11-17-12-22(3,14-21)15-24(17)20(25)10-6-7-16-13-23-19-9-5-4-8-18(16)19/h4-5,8-9,13,17,23H,6-7,10-12,14-15H2,1-3H3/t17-,22+/m1/s1.
What are the key properties of 4-(1H-indol-3-yl)-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butan-1-one?
4-(1H-indol-3-yl)-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butan-1-one has a molecular weight of 338.50 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indol-3-yl)-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butan-1-one is sourced from PubChem (CID 154808721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).