2-[6-fluoro-2-methyl-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethanamine

C17H21FN4O2 — CID 122695261

IUPAC2-[6-fluoro-2-methyl-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethanamine
SMILESCc1[nH]c2cc(F)c(OCCOc3ccn(C)n3)cc2c1CCN
InChIInChI=1S/C17H21FN4O2/c1-11-12(3-5-19)13-9-16(14(18)10-15(13)20-11)23-7-8-24-17-4-6-22(2)21-17/h4,6,9-10,20H,3,5,7-8,19H2,1-2H3
InChIKeyLESOVDLZIYHKTP-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.31
Rot. Bonds7

About 2-[6-fluoro-2-methyl-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethanamine

2-[6-fluoro-2-methyl-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethanamine (PubChem CID 122695261) has the molecular formula C17H21FN4O2 and a molecular weight of 332.38 g/mol. Its IUPAC name is 2-[6-fluoro-2-methyl-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[6-fluoro-2-methyl-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethanamine
PubChem CID122695261
Molecular FormulaC17H21FN4O2
Molecular Weight332.38 g/mol
Exact Mass332.16
IUPAC Name2-[6-fluoro-2-methyl-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethanamine
SMILESCc1[nH]c2cc(F)c(OCCOc3ccn(C)n3)cc2c1CCN
InChIInChI=1S/C17H21FN4O2/c1-11-12(3-5-19)13-9-16(14(18)10-15(13)20-11)23-7-8-24-17-4-6-22(2)21-17/h4,6,9-10,20H,3,5,7-8,19H2,1-2H3
InChIKeyLESOVDLZIYHKTP-UHFFFAOYSA-N
XLogP2.31
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-2-methyl-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethanamine?
The IUPAC name of 2-[6-fluoro-2-methyl-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethanamine (CID 122695261) is 2-[6-fluoro-2-methyl-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethanamine.
What is the SMILES notation for 2-[6-fluoro-2-methyl-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethanamine?
The canonical SMILES for 2-[6-fluoro-2-methyl-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethanamine is Cc1[nH]c2cc(F)c(OCCOc3ccn(C)n3)cc2c1CCN.
What is the InChIKey of 2-[6-fluoro-2-methyl-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethanamine?
The InChIKey is LESOVDLZIYHKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O2/c1-11-12(3-5-19)13-9-16(14(18)10-15(13)20-11)23-7-8-24-17-4-6-22(2)21-17/h4,6,9-10,20H,3,5,7-8,19H2,1-2H3.
What are the key properties of 2-[6-fluoro-2-methyl-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethanamine?
2-[6-fluoro-2-methyl-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethanamine has a molecular weight of 332.38 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-2-methyl-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethanamine is sourced from PubChem (CID 122695261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).