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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Related Compounds

L-745870
CID 5311200
3-[[4-(4-iodophenyl)-1-piperazinyl]methyl]-1H-Pyrrolo[2,3-b]pyridine
CID 6603897
Pyrrolopyrimidine 20
CID 23646632
3-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)aniline
CID 60155996
L-745870 hydrochloride
CID 11957618
5-(2-amino-4-pyridinyl)-N-benzyl-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 135283795
L-750,667 trihydrochloride
CID 11957592
Pyrrolopyrimidine 23
CID 23646635
4-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 137661231
5-(2-amino-4-pyridinyl)-2-methyl-N-(thiophen-2-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 166629551
5-(2-amino-4-pyridinyl)-2-methyl-N-(thiophen-3-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 166629640
3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine
CID 10267394

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).