2-(1H-indol-3-ylsulfanyl)-N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]acetamide

C20H19N5OS — CID 121196444

IUPAC2-(1H-indol-3-ylsulfanyl)-N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]acetamide
SMILESCn1cc(-c2cncc(CNC(=O)CSc3c[nH]c4ccccc34)c2)cn1
InChIInChI=1S/C20H19N5OS/c1-25-12-16(10-24-25)15-6-14(7-21-9-15)8-23-20(26)13-27-19-11-22-18-5-3-2-4-17(18)19/h2-7,9-12,22H,8,13H2,1H3,(H,23,26)
InChIKeyQCVNPUHSZRPSCV-UHFFFAOYSA-N
MW377.47 g/mol
LogP3.37
Rot. Bonds6

About 2-(1H-indol-3-ylsulfanyl)-N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]acetamide

2-(1H-indol-3-ylsulfanyl)-N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]acetamide (PubChem CID 121196444) has the molecular formula C20H19N5OS and a molecular weight of 377.47 g/mol. Its IUPAC name is 2-(1H-indol-3-ylsulfanyl)-N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]acetamide.

Molecular Properties

Compound Name2-(1H-indol-3-ylsulfanyl)-N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]acetamide
PubChem CID121196444
Molecular FormulaC20H19N5OS
Molecular Weight377.47 g/mol
Exact Mass377.13
IUPAC Name2-(1H-indol-3-ylsulfanyl)-N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]acetamide
SMILESCn1cc(-c2cncc(CNC(=O)CSc3c[nH]c4ccccc34)c2)cn1
InChIInChI=1S/C20H19N5OS/c1-25-12-16(10-24-25)15-6-14(7-21-9-15)8-23-20(26)13-27-19-11-22-18-5-3-2-4-17(18)19/h2-7,9-12,22H,8,13H2,1H3,(H,23,26)
InChIKeyQCVNPUHSZRPSCV-UHFFFAOYSA-N
XLogP3.37
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-ylsulfanyl)-N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]acetamide?
The IUPAC name of 2-(1H-indol-3-ylsulfanyl)-N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]acetamide (CID 121196444) is 2-(1H-indol-3-ylsulfanyl)-N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]acetamide.
What is the SMILES notation for 2-(1H-indol-3-ylsulfanyl)-N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]acetamide?
The canonical SMILES for 2-(1H-indol-3-ylsulfanyl)-N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]acetamide is Cn1cc(-c2cncc(CNC(=O)CSc3c[nH]c4ccccc34)c2)cn1.
What is the InChIKey of 2-(1H-indol-3-ylsulfanyl)-N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]acetamide?
The InChIKey is QCVNPUHSZRPSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5OS/c1-25-12-16(10-24-25)15-6-14(7-21-9-15)8-23-20(26)13-27-19-11-22-18-5-3-2-4-17(18)19/h2-7,9-12,22H,8,13H2,1H3,(H,23,26).
What are the key properties of 2-(1H-indol-3-ylsulfanyl)-N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]acetamide?
2-(1H-indol-3-ylsulfanyl)-N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]acetamide has a molecular weight of 377.47 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-ylsulfanyl)-N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]acetamide is sourced from PubChem (CID 121196444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).