1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-N-(1H-indol-4-ylmethyl)ethanamine

C22H27FN4 — CID 119122892

IUPAC1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-N-(1H-indol-4-ylmethyl)ethanamine
SMILESCC(NCc1cccc2[nH]ccc12)c1cc(F)ccc1N1CCN(C)CC1
InChIInChI=1S/C22H27FN4/c1-16(25-15-17-4-3-5-21-19(17)8-9-24-21)20-14-18(23)6-7-22(20)27-12-10-26(2)11-13-27/h3-9,14,16,24-25H,10-13,15H2,1-2H3
InChIKeyZHDBMWFRBUHKKP-UHFFFAOYSA-N
MW366.48 g/mol
LogP3.91
Rot. Bonds5

About 1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-N-(1H-indol-4-ylmethyl)ethanamine

1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-N-(1H-indol-4-ylmethyl)ethanamine (PubChem CID 119122892) has the molecular formula C22H27FN4 and a molecular weight of 366.48 g/mol. Its IUPAC name is 1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-N-(1H-indol-4-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-N-(1H-indol-4-ylmethyl)ethanamine
PubChem CID119122892
Molecular FormulaC22H27FN4
Molecular Weight366.48 g/mol
Exact Mass366.22
IUPAC Name1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-N-(1H-indol-4-ylmethyl)ethanamine
SMILESCC(NCc1cccc2[nH]ccc12)c1cc(F)ccc1N1CCN(C)CC1
InChIInChI=1S/C22H27FN4/c1-16(25-15-17-4-3-5-21-19(17)8-9-24-21)20-14-18(23)6-7-22(20)27-12-10-26(2)11-13-27/h3-9,14,16,24-25H,10-13,15H2,1-2H3
InChIKeyZHDBMWFRBUHKKP-UHFFFAOYSA-N
XLogP3.91
TPSA34.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-N-(1H-indol-4-ylmethyl)ethanamine?
The IUPAC name of 1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-N-(1H-indol-4-ylmethyl)ethanamine (CID 119122892) is 1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-N-(1H-indol-4-ylmethyl)ethanamine.
What is the SMILES notation for 1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-N-(1H-indol-4-ylmethyl)ethanamine?
The canonical SMILES for 1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-N-(1H-indol-4-ylmethyl)ethanamine is CC(NCc1cccc2[nH]ccc12)c1cc(F)ccc1N1CCN(C)CC1.
What is the InChIKey of 1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-N-(1H-indol-4-ylmethyl)ethanamine?
The InChIKey is ZHDBMWFRBUHKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4/c1-16(25-15-17-4-3-5-21-19(17)8-9-24-21)20-14-18(23)6-7-22(20)27-12-10-26(2)11-13-27/h3-9,14,16,24-25H,10-13,15H2,1-2H3.
What are the key properties of 1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-N-(1H-indol-4-ylmethyl)ethanamine?
1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-N-(1H-indol-4-ylmethyl)ethanamine has a molecular weight of 366.48 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-N-(1H-indol-4-ylmethyl)ethanamine is sourced from PubChem (CID 119122892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).