3-[[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole

C20H21F2N3 — CID 56652454

IUPAC3-[[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole
SMILESFc1ccc(F)c(CN2CCN(Cc3c[nH]c4ccccc34)CC2)c1
InChIInChI=1S/C20H21F2N3/c21-17-5-6-19(22)15(11-17)13-24-7-9-25(10-8-24)14-16-12-23-20-4-2-1-3-18(16)20/h1-6,11-12,23H,7-10,13-14H2
InChIKeyQXMZXABRBSZENN-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.76
Rot. Bonds4

About 3-[[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole

3-[[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole (PubChem CID 56652454) has the molecular formula C20H21F2N3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 3-[[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole.

Molecular Properties

Compound Name3-[[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole
PubChem CID56652454
Molecular FormulaC20H21F2N3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name3-[[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole
SMILESFc1ccc(F)c(CN2CCN(Cc3c[nH]c4ccccc34)CC2)c1
InChIInChI=1S/C20H21F2N3/c21-17-5-6-19(22)15(11-17)13-24-7-9-25(10-8-24)14-16-12-23-20-4-2-1-3-18(16)20/h1-6,11-12,23H,7-10,13-14H2
InChIKeyQXMZXABRBSZENN-UHFFFAOYSA-N
XLogP3.76
TPSA22.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole?
The IUPAC name of 3-[[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole (CID 56652454) is 3-[[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole.
What is the SMILES notation for 3-[[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole?
The canonical SMILES for 3-[[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole is Fc1ccc(F)c(CN2CCN(Cc3c[nH]c4ccccc34)CC2)c1.
What is the InChIKey of 3-[[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole?
The InChIKey is QXMZXABRBSZENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3/c21-17-5-6-19(22)15(11-17)13-24-7-9-25(10-8-24)14-16-12-23-20-4-2-1-3-18(16)20/h1-6,11-12,23H,7-10,13-14H2.
What are the key properties of 3-[[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole?
3-[[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole has a molecular weight of 341.41 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole is sourced from PubChem (CID 56652454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).