3-[[4-[(2-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole

C20H24FN3+2 — CID 5053632

IUPAC3-[[4-[(2-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole
SMILESFc1ccccc1C[NH+]1CC[NH+](Cc2c[nH]c3ccccc23)CC1
InChIInChI=1S/C20H22FN3/c21-19-7-3-1-5-16(19)14-23-9-11-24(12-10-23)15-17-13-22-20-8-4-2-6-18(17)20/h1-8,13,22H,9-12,14-15H2/p+2
InChIKeyXRJFCKVVVAVUIJ-UHFFFAOYSA-P
MW325.43 g/mol
LogP0.79
Rot. Bonds4

About 3-[[4-[(2-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole

3-[[4-[(2-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole (PubChem CID 5053632) has the molecular formula C20H24FN3+2 and a molecular weight of 325.43 g/mol. Its IUPAC name is 3-[[4-[(2-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole.

Molecular Properties

Compound Name3-[[4-[(2-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole
PubChem CID5053632
Molecular FormulaC20H24FN3+2
Molecular Weight325.43 g/mol
Exact Mass325.19
IUPAC Name3-[[4-[(2-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole
SMILESFc1ccccc1C[NH+]1CC[NH+](Cc2c[nH]c3ccccc23)CC1
InChIInChI=1S/C20H22FN3/c21-19-7-3-1-5-16(19)14-23-9-11-24(12-10-23)15-17-13-22-20-8-4-2-6-18(17)20/h1-8,13,22H,9-12,14-15H2/p+2
InChIKeyXRJFCKVVVAVUIJ-UHFFFAOYSA-P
XLogP0.79
TPSA24.67 Ų
H-Bond Donors3
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 100

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Related Compounds

3-(pyrrolidin-1-ium-1-ylmethyl)-1H-indole
CID 6947990
3-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-1H-indole
CID 5070524
3-[[4-[(4-bromophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole
CID 6981566
3-[[4-[(4-ethylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole
CID 4745832
1-[(2-fluorophenyl)methyl]azocan-1-ium
CID 7446378
3-[[4-[(4-nitrophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole
CID 4755188
N-[(2-fluorophenyl)methyl]-2-(1H-indol-3-yl)acetamide
CID 3562962
[(2S)-3-(1H-indol-3-yl)-1-[[1-(1H-indol-3-ylmethyl)piperidin-1-ium-4-yl]amino]-1-oxopropan-2-yl]azanium
CID 117072010
(2-fluorophenyl)methyl 2-(1H-indol-3-yl)acetate
CID 7665649
1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine-1,4-diium
CID 6941232
N-[2-(1H-indol-3-yl)ethyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8596498
2-(2-fluorophenyl)-1-(1H-indol-3-yl)ethanone
CID 43339237

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole?
The IUPAC name of 3-[[4-[(2-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole (CID 5053632) is 3-[[4-[(2-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole.
What is the SMILES notation for 3-[[4-[(2-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole?
The canonical SMILES for 3-[[4-[(2-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole is Fc1ccccc1C[NH+]1CC[NH+](Cc2c[nH]c3ccccc23)CC1.
What is the InChIKey of 3-[[4-[(2-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole?
The InChIKey is XRJFCKVVVAVUIJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H22FN3/c21-19-7-3-1-5-16(19)14-23-9-11-24(12-10-23)15-17-13-22-20-8-4-2-6-18(17)20/h1-8,13,22H,9-12,14-15H2/p+2.
What are the key properties of 3-[[4-[(2-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole?
3-[[4-[(2-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole has a molecular weight of 325.43 g/mol, XLogP of 0.79, 4 rotatable bonds, 3 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole is sourced from PubChem (CID 5053632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).