1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione

C17H20N2O3 — CID 166303520

IUPAC1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
SMILESCC1(CO)CCN(C(=O)C(=O)c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C17H20N2O3/c1-17(11-20)6-8-19(9-7-17)16(22)15(21)13-10-18-14-5-3-2-4-12(13)14/h2-5,10,18,20H,6-9,11H2,1H3
InChIKeyVQIIUSKAOLEZJT-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.97
Rot. Bonds3

About 1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione

1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione (PubChem CID 166303520) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
PubChem CID166303520
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
SMILESCC1(CO)CCN(C(=O)C(=O)c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C17H20N2O3/c1-17(11-20)6-8-19(9-7-17)16(22)15(21)13-10-18-14-5-3-2-4-12(13)14/h2-5,10,18,20H,6-9,11H2,1H3
InChIKeyVQIIUSKAOLEZJT-UHFFFAOYSA-N
XLogP1.97
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(6-fluoro-1H-indol-3-yl)-2-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]ethane-1,2-dione
CID 166251068
1-(1H-indol-3-yl)-2-(4-methylpiperazin-4-ium-1-yl)ethane-1,2-dione
CID 7038521
1-(2,5-dihydropyrrol-1-yl)-2-(1H-indol-3-yl)ethane-1,2-dione
CID 12745505
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 7117259
(3,3-dimethylpyrrolidin-1-yl)-(1H-indol-3-yl)methanone
CID 79036861
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 113207628
(4,4-dimethylazepan-1-yl)-(1H-indol-3-yl)methanone
CID 65281682
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 7087091
1-(1H-indol-3-yl)-2-[4-(4-propylbenzoyl)piperazin-1-yl]ethane-1,2-dione
CID 45486648
1-(1H-indol-3-yl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]ethane-1,2-dione
CID 45486636
2,3-bis(1H-indol-3-yl)but-2-enedioic acid
CID 57224094
3-[2-[4-[N-(dimethylsulfamoyl)-C-phenylcarbonimidoyl]piperazin-1-yl]-2-oxoacetyl]-1H-indole
CID 71075790

Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione?
The IUPAC name of 1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione (CID 166303520) is 1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione is CC1(CO)CCN(C(=O)C(=O)c2c[nH]c3ccccc23)CC1.
What is the InChIKey of 1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione?
The InChIKey is VQIIUSKAOLEZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-17(11-20)6-8-19(9-7-17)16(22)15(21)13-10-18-14-5-3-2-4-12(13)14/h2-5,10,18,20H,6-9,11H2,1H3.
What are the key properties of 1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione?
1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione has a molecular weight of 300.36 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione is sourced from PubChem (CID 166303520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).