(E)-3-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-2-methyl-N-pyridin-3-ylprop-2-enamide

C19H17N3O2S — CID 170061005

IUPAC(E)-3-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-2-methyl-N-pyridin-3-ylprop-2-enamide
SMILESC/C(=C\SCC(=O)c1c[nH]c2ccccc12)C(=O)Nc1cccnc1
InChIInChI=1S/C19H17N3O2S/c1-13(19(24)22-14-5-4-8-20-9-14)11-25-12-18(23)16-10-21-17-7-3-2-6-15(16)17/h2-11,21H,12H2,1H3,(H,22,24)/b13-11+
InChIKeyZUDMQBUMAINNBT-ACCUITESSA-N
MW351.43 g/mol
LogP4.02
Rot. Bonds6

About (E)-3-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-2-methyl-N-pyridin-3-ylprop-2-enamide

(E)-3-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-2-methyl-N-pyridin-3-ylprop-2-enamide (PubChem CID 170061005) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is (E)-3-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-2-methyl-N-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-2-methyl-N-pyridin-3-ylprop-2-enamide
PubChem CID170061005
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Name(E)-3-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-2-methyl-N-pyridin-3-ylprop-2-enamide
SMILESC/C(=C\SCC(=O)c1c[nH]c2ccccc12)C(=O)Nc1cccnc1
InChIInChI=1S/C19H17N3O2S/c1-13(19(24)22-14-5-4-8-20-9-14)11-25-12-18(23)16-10-21-17-7-3-2-6-15(16)17/h2-11,21H,12H2,1H3,(H,22,24)/b13-11+
InChIKeyZUDMQBUMAINNBT-ACCUITESSA-N
XLogP4.02
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-2-methyl-N-pyridin-3-ylprop-2-enamide with MolForge

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Related Compounds

N-pyridin-3-yl-1H-indole-3-carboxamide
CID 43399328
2-acetamido-3-(1H-indol-3-yl)-N-pyridin-3-ylpropanamide
CID 43926506
2-amino-3-(1H-indol-3-yl)-N-pyridin-3-ylpropanamide
CID 76892447
2-bromo-1-(1H-indol-3-yl)ethanone
CID 11310936
N-[3-(1H-indol-3-yl)butyl]pyridin-3-amine
CID 118535460
1-(1H-indol-3-yl)-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 17454441
2-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 110996258
1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-pyridin-3-ylethanone
CID 71542830
2-(1H-indol-3-yl)-N-(6-methoxy-3-pyridinyl)-2-oxoacetamide
CID 44596787
4-(1H-indol-3-yl)-4-oxo-3-pyridin-3-ylbut-2-enehydrazide
CID 175507037
2-fluoro-1-(1H-indol-3-yl)ethanone
CID 174847348
2-[(4-bromophenyl)methylsulfanyl]-1-(1H-indol-3-yl)ethanone
CID 127031657

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-2-methyl-N-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-3-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-2-methyl-N-pyridin-3-ylprop-2-enamide (CID 170061005) is (E)-3-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-2-methyl-N-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-3-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-2-methyl-N-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-3-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-2-methyl-N-pyridin-3-ylprop-2-enamide is C/C(=C\SCC(=O)c1c[nH]c2ccccc12)C(=O)Nc1cccnc1.
What is the InChIKey of (E)-3-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-2-methyl-N-pyridin-3-ylprop-2-enamide?
The InChIKey is ZUDMQBUMAINNBT-ACCUITESSA-N. The full InChI is InChI=1S/C19H17N3O2S/c1-13(19(24)22-14-5-4-8-20-9-14)11-25-12-18(23)16-10-21-17-7-3-2-6-15(16)17/h2-11,21H,12H2,1H3,(H,22,24)/b13-11+.
What are the key properties of (E)-3-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-2-methyl-N-pyridin-3-ylprop-2-enamide?
(E)-3-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-2-methyl-N-pyridin-3-ylprop-2-enamide has a molecular weight of 351.43 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-2-methyl-N-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 170061005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).