N-(1,3-benzodioxol-5-ylmethyl)-2-(1-methylindol-3-yl)sulfanylacetamide

C19H18N2O3S — CID 5054328

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(1-methylindol-3-yl)sulfanylacetamide
SMILESCn1cc(SCC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C19H18N2O3S/c1-21-10-18(14-4-2-3-5-15(14)21)25-11-19(22)20-9-13-6-7-16-17(8-13)24-12-23-16/h2-8,10H,9,11-12H2,1H3,(H,20,22)
InChIKeySOXIRJNQWGKXTK-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.32
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-(1-methylindol-3-yl)sulfanylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(1-methylindol-3-yl)sulfanylacetamide (PubChem CID 5054328) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(1-methylindol-3-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(1-methylindol-3-yl)sulfanylacetamide
PubChem CID5054328
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(1-methylindol-3-yl)sulfanylacetamide
SMILESCn1cc(SCC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C19H18N2O3S/c1-21-10-18(14-4-2-3-5-15(14)21)25-11-19(22)20-9-13-6-7-16-17(8-13)24-12-23-16/h2-8,10H,9,11-12H2,1H3,(H,20,22)
InChIKeySOXIRJNQWGKXTK-UHFFFAOYSA-N
XLogP3.32
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(1-methylindol-3-yl)sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(1-methylindol-3-yl)sulfanylacetamide (CID 5054328) is N-(1,3-benzodioxol-5-ylmethyl)-2-(1-methylindol-3-yl)sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(1-methylindol-3-yl)sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(1-methylindol-3-yl)sulfanylacetamide is Cn1cc(SCC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(1-methylindol-3-yl)sulfanylacetamide?
The InChIKey is SOXIRJNQWGKXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-21-10-18(14-4-2-3-5-15(14)21)25-11-19(22)20-9-13-6-7-16-17(8-13)24-12-23-16/h2-8,10H,9,11-12H2,1H3,(H,20,22).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(1-methylindol-3-yl)sulfanylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-methylindol-3-yl)sulfanylacetamide has a molecular weight of 354.43 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(1-methylindol-3-yl)sulfanylacetamide is sourced from PubChem (CID 5054328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).