1-(6-fluoro-1H-indol-3-yl)-2-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]ethane-1,2-dione

C17H19FN2O3 — CID 166251068

IUPAC1-(6-fluoro-1H-indol-3-yl)-2-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]ethane-1,2-dione
SMILESCC1(CO)CCN(C(=O)C(=O)c2c[nH]c3cc(F)ccc23)CC1
InChIInChI=1S/C17H19FN2O3/c1-17(10-21)4-6-20(7-5-17)16(23)15(22)13-9-19-14-8-11(18)2-3-12(13)14/h2-3,8-9,19,21H,4-7,10H2,1H3
InChIKeyMSYKIKYWKAJOPG-UHFFFAOYSA-N
MW318.35 g/mol
LogP2.11
Rot. Bonds3

About 1-(6-fluoro-1H-indol-3-yl)-2-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]ethane-1,2-dione

1-(6-fluoro-1H-indol-3-yl)-2-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]ethane-1,2-dione (PubChem CID 166251068) has the molecular formula C17H19FN2O3 and a molecular weight of 318.35 g/mol. Its IUPAC name is 1-(6-fluoro-1H-indol-3-yl)-2-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(6-fluoro-1H-indol-3-yl)-2-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]ethane-1,2-dione
PubChem CID166251068
Molecular FormulaC17H19FN2O3
Molecular Weight318.35 g/mol
Exact Mass318.14
IUPAC Name1-(6-fluoro-1H-indol-3-yl)-2-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]ethane-1,2-dione
SMILESCC1(CO)CCN(C(=O)C(=O)c2c[nH]c3cc(F)ccc23)CC1
InChIInChI=1S/C17H19FN2O3/c1-17(10-21)4-6-20(7-5-17)16(23)15(22)13-9-19-14-8-11(18)2-3-12(13)14/h2-3,8-9,19,21H,4-7,10H2,1H3
InChIKeyMSYKIKYWKAJOPG-UHFFFAOYSA-N
XLogP2.11
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(6-fluoro-1H-indol-3-yl)-2-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]ethane-1,2-dione with MolForge

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Related Compounds

1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 166303520
1-(6-fluoro-1H-indol-3-yl)-2-pyrrolidin-1-ylethane-1,2-dione
CID 113208548
1-(5-fluoro-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione
CID 44595830
1-(5-fluoro-1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione
CID 113208063
ethyl 2-(6-fluoro-1H-indol-3-yl)-2-oxoacetate
CID 44596115
azepan-1-yl-(6-fluoro-1H-indol-3-yl)methanone
CID 113206230
(6-fluoro-1H-indol-3-yl)-piperidin-1-ylmethanone
CID 113206150
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 7087091
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(6-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 113208636
(2,2-dimethylcyclopentyl)-(6-fluoro-1H-indol-3-yl)methanone
CID 107176420
1-(5-fluoro-1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione
CID 113208075
3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indole-6-carbonitrile
CID 44595692

Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-1H-indol-3-yl)-2-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-(6-fluoro-1H-indol-3-yl)-2-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]ethane-1,2-dione (CID 166251068) is 1-(6-fluoro-1H-indol-3-yl)-2-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(6-fluoro-1H-indol-3-yl)-2-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-(6-fluoro-1H-indol-3-yl)-2-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]ethane-1,2-dione is CC1(CO)CCN(C(=O)C(=O)c2c[nH]c3cc(F)ccc23)CC1.
What is the InChIKey of 1-(6-fluoro-1H-indol-3-yl)-2-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]ethane-1,2-dione?
The InChIKey is MSYKIKYWKAJOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O3/c1-17(10-21)4-6-20(7-5-17)16(23)15(22)13-9-19-14-8-11(18)2-3-12(13)14/h2-3,8-9,19,21H,4-7,10H2,1H3.
What are the key properties of 1-(6-fluoro-1H-indol-3-yl)-2-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]ethane-1,2-dione?
1-(6-fluoro-1H-indol-3-yl)-2-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]ethane-1,2-dione has a molecular weight of 318.35 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-1H-indol-3-yl)-2-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 166251068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).