2-(1-benzyl-5-methoxy-2-methylindol-3-yl)ethanethioamide

C19H20N2OS — CID 10711124

IUPAC2-(1-benzyl-5-methoxy-2-methylindol-3-yl)ethanethioamide
SMILESCOc1ccc2c(c1)c(CC(N)=S)c(C)n2Cc1ccccc1
InChIInChI=1S/C19H20N2OS/c1-13-16(11-19(20)23)17-10-15(22-2)8-9-18(17)21(13)12-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H2,20,23)
InChIKeyZDAMHMNVHXVMGP-UHFFFAOYSA-N
MW324.45 g/mol
LogP3.84
Rot. Bonds5

About 2-(1-benzyl-5-methoxy-2-methylindol-3-yl)ethanethioamide

2-(1-benzyl-5-methoxy-2-methylindol-3-yl)ethanethioamide (PubChem CID 10711124) has the molecular formula C19H20N2OS and a molecular weight of 324.45 g/mol. Its IUPAC name is 2-(1-benzyl-5-methoxy-2-methylindol-3-yl)ethanethioamide.

Molecular Properties

Compound Name2-(1-benzyl-5-methoxy-2-methylindol-3-yl)ethanethioamide
PubChem CID10711124
Molecular FormulaC19H20N2OS
Molecular Weight324.45 g/mol
Exact Mass324.13
IUPAC Name2-(1-benzyl-5-methoxy-2-methylindol-3-yl)ethanethioamide
SMILESCOc1ccc2c(c1)c(CC(N)=S)c(C)n2Cc1ccccc1
InChIInChI=1S/C19H20N2OS/c1-13-16(11-19(20)23)17-10-15(22-2)8-9-18(17)21(13)12-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H2,20,23)
InChIKeyZDAMHMNVHXVMGP-UHFFFAOYSA-N
XLogP3.84
TPSA40.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-5-methoxy-2-methylindol-3-yl)ethanethioamide?
The IUPAC name of 2-(1-benzyl-5-methoxy-2-methylindol-3-yl)ethanethioamide (CID 10711124) is 2-(1-benzyl-5-methoxy-2-methylindol-3-yl)ethanethioamide.
What is the SMILES notation for 2-(1-benzyl-5-methoxy-2-methylindol-3-yl)ethanethioamide?
The canonical SMILES for 2-(1-benzyl-5-methoxy-2-methylindol-3-yl)ethanethioamide is COc1ccc2c(c1)c(CC(N)=S)c(C)n2Cc1ccccc1.
What is the InChIKey of 2-(1-benzyl-5-methoxy-2-methylindol-3-yl)ethanethioamide?
The InChIKey is ZDAMHMNVHXVMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2OS/c1-13-16(11-19(20)23)17-10-15(22-2)8-9-18(17)21(13)12-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H2,20,23).
What are the key properties of 2-(1-benzyl-5-methoxy-2-methylindol-3-yl)ethanethioamide?
2-(1-benzyl-5-methoxy-2-methylindol-3-yl)ethanethioamide has a molecular weight of 324.45 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-5-methoxy-2-methylindol-3-yl)ethanethioamide is sourced from PubChem (CID 10711124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).