1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione

C17H20N2O2 — CID 7117259

IUPAC1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
SMILESC[C@@H]1C[C@H](C)CN(C(=O)C(=O)c2c[nH]c3ccccc23)C1
InChIInChI=1S/C17H20N2O2/c1-11-7-12(2)10-19(9-11)17(21)16(20)14-8-18-15-6-4-3-5-13(14)15/h3-6,8,11-12,18H,7,9-10H2,1-2H3/t11-,12+
InChIKeyVFWRJGGSEPRACZ-TXEJJXNPSA-N
MW284.36 g/mol
LogP2.86
Rot. Bonds2

About 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione

1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione (PubChem CID 7117259) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
PubChem CID7117259
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
SMILESC[C@@H]1C[C@H](C)CN(C(=O)C(=O)c2c[nH]c3ccccc23)C1
InChIInChI=1S/C17H20N2O2/c1-11-7-12(2)10-19(9-11)17(21)16(20)14-8-18-15-6-4-3-5-13(14)15/h3-6,8,11-12,18H,7,9-10H2,1-2H3/t11-,12+
InChIKeyVFWRJGGSEPRACZ-TXEJJXNPSA-N
XLogP2.86
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dimethylpiperidin-1-yl)-[1-(1H-indole-3-carbonyl)azetidin-3-yl]methanone
CID 90511665
1-(2,5-dihydropyrrol-1-yl)-2-(1H-indol-3-yl)ethane-1,2-dione
CID 12745505
1-(1H-indol-3-yl)-2-(4-methylpiperazin-4-ium-1-yl)ethane-1,2-dione
CID 7038521
1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 166303520
[1-(1H-indole-3-carbonyl)azetidin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 90511658
1-(1H-indol-3-yl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethane-1,2-dione
CID 7117276
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 7087091
1-[4-[1-(1H-indole-3-carbonyl)azetidine-3-carbonyl]piperazin-1-yl]ethanone
CID 90511875
1-(1H-indol-3-yl)-2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethane-1,2-dione
CID 7117347
1-(1H-indol-3-yl)-2-(4-pyrimidin-2-yloxypiperidin-1-yl)ethane-1,2-dione
CID 90558746
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 113207628
1-(1H-indol-3-yl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]ethane-1,2-dione
CID 45486636

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione?
The IUPAC name of 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione (CID 7117259) is 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione is C[C@@H]1C[C@H](C)CN(C(=O)C(=O)c2c[nH]c3ccccc23)C1.
What is the InChIKey of 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione?
The InChIKey is VFWRJGGSEPRACZ-TXEJJXNPSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-11-7-12(2)10-19(9-11)17(21)16(20)14-8-18-15-6-4-3-5-13(14)15/h3-6,8,11-12,18H,7,9-10H2,1-2H3/t11-,12+.
What are the key properties of 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione?
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione has a molecular weight of 284.36 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione is sourced from PubChem (CID 7117259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).