3-[1-[[5-(4-bromophenyl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]-1H-indole

C23H23BrN4 — CID 167794436

IUPAC3-[1-[[5-(4-bromophenyl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]-1H-indole
SMILESBrc1ccc(-c2[nH]ncc2CN2CCC(c3c[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C23H23BrN4/c24-19-7-5-17(6-8-19)23-18(13-26-27-23)15-28-11-9-16(10-12-28)21-14-25-22-4-2-1-3-20(21)22/h1-8,13-14,16,25H,9-12,15H2,(H,26,27)
InChIKeyIAFFEZYFDYSGQI-UHFFFAOYSA-N
MW435.37 g/mol
LogP5.70
Rot. Bonds4

About 3-[1-[[5-(4-bromophenyl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]-1H-indole

3-[1-[[5-(4-bromophenyl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]-1H-indole (PubChem CID 167794436) has the molecular formula C23H23BrN4 and a molecular weight of 435.37 g/mol. Its IUPAC name is 3-[1-[[5-(4-bromophenyl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]-1H-indole.

Molecular Properties

Compound Name3-[1-[[5-(4-bromophenyl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]-1H-indole
PubChem CID167794436
Molecular FormulaC23H23BrN4
Molecular Weight435.37 g/mol
Exact Mass434.11
IUPAC Name3-[1-[[5-(4-bromophenyl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]-1H-indole
SMILESBrc1ccc(-c2[nH]ncc2CN2CCC(c3c[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C23H23BrN4/c24-19-7-5-17(6-8-19)23-18(13-26-27-23)15-28-11-9-16(10-12-28)21-14-25-22-4-2-1-3-20(21)22/h1-8,13-14,16,25H,9-12,15H2,(H,26,27)
InChIKeyIAFFEZYFDYSGQI-UHFFFAOYSA-N
XLogP5.70
TPSA47.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.37
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[5-(4-bromophenyl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]-1H-indole?
The IUPAC name of 3-[1-[[5-(4-bromophenyl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]-1H-indole (CID 167794436) is 3-[1-[[5-(4-bromophenyl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]-1H-indole.
What is the SMILES notation for 3-[1-[[5-(4-bromophenyl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]-1H-indole?
The canonical SMILES for 3-[1-[[5-(4-bromophenyl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]-1H-indole is Brc1ccc(-c2[nH]ncc2CN2CCC(c3c[nH]c4ccccc34)CC2)cc1.
What is the InChIKey of 3-[1-[[5-(4-bromophenyl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]-1H-indole?
The InChIKey is IAFFEZYFDYSGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4/c24-19-7-5-17(6-8-19)23-18(13-26-27-23)15-28-11-9-16(10-12-28)21-14-25-22-4-2-1-3-20(21)22/h1-8,13-14,16,25H,9-12,15H2,(H,26,27).
What are the key properties of 3-[1-[[5-(4-bromophenyl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]-1H-indole?
3-[1-[[5-(4-bromophenyl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]-1H-indole has a molecular weight of 435.37 g/mol, XLogP of 5.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[5-(4-bromophenyl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]-1H-indole is sourced from PubChem (CID 167794436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).