3-[[4-(4-methylsulfanylphenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine

C19H22N4S — CID 10020040

IUPAC3-[[4-(4-methylsulfanylphenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCSc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIInChI=1S/C19H22N4S/c1-24-17-6-4-16(5-7-17)23-11-9-22(10-12-23)14-15-13-21-19-18(15)3-2-8-20-19/h2-8,13H,9-12,14H2,1H3,(H,20,21)
InChIKeyTYDSNTMUQPPTLL-UHFFFAOYSA-N
MW338.48 g/mol
LogP3.61
Rot. Bonds4

About 3-[[4-(4-methylsulfanylphenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine

3-[[4-(4-methylsulfanylphenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 10020040) has the molecular formula C19H22N4S and a molecular weight of 338.48 g/mol. Its IUPAC name is 3-[[4-(4-methylsulfanylphenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[[4-(4-methylsulfanylphenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID10020040
Molecular FormulaC19H22N4S
Molecular Weight338.48 g/mol
Exact Mass338.16
IUPAC Name3-[[4-(4-methylsulfanylphenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCSc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIInChI=1S/C19H22N4S/c1-24-17-6-4-16(5-7-17)23-11-9-22(10-12-23)14-15-13-21-19-18(15)3-2-8-20-19/h2-8,13H,9-12,14H2,1H3,(H,20,21)
InChIKeyTYDSNTMUQPPTLL-UHFFFAOYSA-N
XLogP3.61
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methylsulfanylphenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[[4-(4-methylsulfanylphenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine (CID 10020040) is 3-[[4-(4-methylsulfanylphenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[[4-(4-methylsulfanylphenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[[4-(4-methylsulfanylphenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine is CSc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1.
What is the InChIKey of 3-[[4-(4-methylsulfanylphenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is TYDSNTMUQPPTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4S/c1-24-17-6-4-16(5-7-17)23-11-9-22(10-12-23)14-15-13-21-19-18(15)3-2-8-20-19/h2-8,13H,9-12,14H2,1H3,(H,20,21).
What are the key properties of 3-[[4-(4-methylsulfanylphenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine?
3-[[4-(4-methylsulfanylphenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 338.48 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methylsulfanylphenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 10020040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).