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

C18H16N2O3S — CID 4051686

IUPACN-(1,3-benzodioxol-5-yl)-2-(1-methylindol-3-yl)sulfanylacetamide
SMILESCn1cc(SCC(=O)Nc2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C18H16N2O3S/c1-20-9-17(13-4-2-3-5-14(13)20)24-10-18(21)19-12-6-7-15-16(8-12)23-11-22-15/h2-9H,10-11H2,1H3,(H,19,21)
InChIKeyLXFFZWVNTGOPSH-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.64
Rot. Bonds4

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

N-(1,3-benzodioxol-5-yl)-2-(1-methylindol-3-yl)sulfanylacetamide (PubChem CID 4051686) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(1-methylindol-3-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(1-methylindol-3-yl)sulfanylacetamide
PubChem CID4051686
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(1-methylindol-3-yl)sulfanylacetamide
SMILESCn1cc(SCC(=O)Nc2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C18H16N2O3S/c1-20-9-17(13-4-2-3-5-14(13)20)24-10-18(21)19-12-6-7-15-16(8-12)23-11-22-15/h2-9H,10-11H2,1H3,(H,19,21)
InChIKeyLXFFZWVNTGOPSH-UHFFFAOYSA-N
XLogP3.64
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.64
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-yl)-2-(1-methylindol-3-yl)sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(1-methylindol-3-yl)sulfanylacetamide (CID 4051686) is N-(1,3-benzodioxol-5-yl)-2-(1-methylindol-3-yl)sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(1-methylindol-3-yl)sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(1-methylindol-3-yl)sulfanylacetamide is Cn1cc(SCC(=O)Nc2ccc3c(c2)OCO3)c2ccccc21.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(1-methylindol-3-yl)sulfanylacetamide?
The InChIKey is LXFFZWVNTGOPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-20-9-17(13-4-2-3-5-14(13)20)24-10-18(21)19-12-6-7-15-16(8-12)23-11-22-15/h2-9H,10-11H2,1H3,(H,19,21).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(1-methylindol-3-yl)sulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-(1-methylindol-3-yl)sulfanylacetamide has a molecular weight of 340.40 g/mol, XLogP of 3.64, 4 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-yl)-2-(1-methylindol-3-yl)sulfanylacetamide is sourced from PubChem (CID 4051686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).