[3-[(dimethylamino)methyl]-1H-indol-6-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

C22H31N3O — CID 57456450

IUPAC[3-[(dimethylamino)methyl]-1H-indol-6-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCN(C)Cc1c[nH]c2cc(C(=O)N3CC4(C)CC3CC(C)(C)C4)ccc12
InChIInChI=1S/C22H31N3O/c1-21(2)9-17-10-22(3,13-21)14-25(17)20(26)15-6-7-18-16(12-24(4)5)11-23-19(18)8-15/h6-8,11,17,23H,9-10,12-14H2,1-5H3
InChIKeyOMCIBMUMTYSSPK-UHFFFAOYSA-N
MW353.51 g/mol
LogP4.27
Rot. Bonds3

About [3-[(dimethylamino)methyl]-1H-indol-6-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

[3-[(dimethylamino)methyl]-1H-indol-6-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (PubChem CID 57456450) has the molecular formula C22H31N3O and a molecular weight of 353.51 g/mol. Its IUPAC name is [3-[(dimethylamino)methyl]-1H-indol-6-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.

Molecular Properties

Compound Name[3-[(dimethylamino)methyl]-1H-indol-6-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
PubChem CID57456450
Molecular FormulaC22H31N3O
Molecular Weight353.51 g/mol
Exact Mass353.25
IUPAC Name[3-[(dimethylamino)methyl]-1H-indol-6-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCN(C)Cc1c[nH]c2cc(C(=O)N3CC4(C)CC3CC(C)(C)C4)ccc12
InChIInChI=1S/C22H31N3O/c1-21(2)9-17-10-22(3,13-21)14-25(17)20(26)15-6-7-18-16(12-24(4)5)11-23-19(18)8-15/h6-8,11,17,23H,9-10,12-14H2,1-5H3
InChIKeyOMCIBMUMTYSSPK-UHFFFAOYSA-N
XLogP4.27
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [3-[(dimethylamino)methyl]-1H-indol-6-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone with MolForge

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Related Compounds

1H-indol-6-yl-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 98131739
1H-indol-6-yl-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 40947418
1H-indol-5-yl-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 98131698
1-[3-acetyl-2-[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-1H-indol-3-yl]-2H-imidazol-1-yl]ethanone
CID 57456451
(3-methylphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 2928751
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
(4-chlorophenyl)-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 98157724
(3,4-dimethoxyphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 2928969
2-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
CID 3154303
ethyl 3-[[5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)-1H-indole-3-carbonyl]amino]propanoate
CID 57456444
(3,5-dinitrophenyl)-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 98446036
5-[1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethenyl]-1H-indole-3-carboxylic acid
CID 89021832

Frequently Asked Questions

What is the IUPAC name of [3-[(dimethylamino)methyl]-1H-indol-6-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The IUPAC name of [3-[(dimethylamino)methyl]-1H-indol-6-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (CID 57456450) is [3-[(dimethylamino)methyl]-1H-indol-6-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.
What is the SMILES notation for [3-[(dimethylamino)methyl]-1H-indol-6-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The canonical SMILES for [3-[(dimethylamino)methyl]-1H-indol-6-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is CN(C)Cc1c[nH]c2cc(C(=O)N3CC4(C)CC3CC(C)(C)C4)ccc12.
What is the InChIKey of [3-[(dimethylamino)methyl]-1H-indol-6-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The InChIKey is OMCIBMUMTYSSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O/c1-21(2)9-17-10-22(3,13-21)14-25(17)20(26)15-6-7-18-16(12-24(4)5)11-23-19(18)8-15/h6-8,11,17,23H,9-10,12-14H2,1-5H3.
What are the key properties of [3-[(dimethylamino)methyl]-1H-indol-6-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
[3-[(dimethylamino)methyl]-1H-indol-6-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone has a molecular weight of 353.51 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(dimethylamino)methyl]-1H-indol-6-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is sourced from PubChem (CID 57456450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).