N-[2-(1H-indol-3-ylsulfanyl)ethyl]-3,4-dimethoxybenzamide

C19H20N2O3S — CID 2156392

IUPACN-[2-(1H-indol-3-ylsulfanyl)ethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCCSc2c[nH]c3ccccc23)cc1OC
InChIInChI=1S/C19H20N2O3S/c1-23-16-8-7-13(11-17(16)24-2)19(22)20-9-10-25-18-12-21-15-6-4-3-5-14(15)18/h3-8,11-12,21H,9-10H2,1-2H3,(H,20,22)
InChIKeyIVIIAAFZQNDANU-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.71
Rot. Bonds7

About N-[2-(1H-indol-3-ylsulfanyl)ethyl]-3,4-dimethoxybenzamide

N-[2-(1H-indol-3-ylsulfanyl)ethyl]-3,4-dimethoxybenzamide (PubChem CID 2156392) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is N-[2-(1H-indol-3-ylsulfanyl)ethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-ylsulfanyl)ethyl]-3,4-dimethoxybenzamide
PubChem CID2156392
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC NameN-[2-(1H-indol-3-ylsulfanyl)ethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCCSc2c[nH]c3ccccc23)cc1OC
InChIInChI=1S/C19H20N2O3S/c1-23-16-8-7-13(11-17(16)24-2)19(22)20-9-10-25-18-12-21-15-6-4-3-5-14(15)18/h3-8,11-12,21H,9-10H2,1-2H3,(H,20,22)
InChIKeyIVIIAAFZQNDANU-UHFFFAOYSA-N
XLogP3.71
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1H-indol-3-yl)ethyl]-3,4-dimethoxybenzamide
CID 787253
N-(1H-indol-5-yl)-4-methoxybenzamide
CID 2814507
N-[(1,2-dimethylindol-5-yl)methyl]-3,4-dimethoxybenzamide
CID 3267796
N-[2-(1H-indol-3-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide
CID 9406470
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1H-indol-3-yl)-2-oxoacetamide
CID 342168
Methyl N-(1,3-benzodioxol-5-ylcarbonyl)-D-tryptophanate
CID 2408827
3,4-dimethoxy-N-[2-(2-methyl-1H-indol-1-yl)ethyl]benzamide
CID 5103349
N-[2-(1H-indol-1-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide
CID 5106913
3-(indole-3-yl)-4-(3,4-dimethoxyphenyl)-1H-pyrrole-2,5-dione
CID 11494006
4-(1H-Indol-3-yl)-3-(3,4,5-trimethoxyphenyl)-1,5-dihydro-2H-pyrrole-2-one
CID 24894117
[3-(1H-indol-3-yl)pyrrolidin-1-yl]-(4-methoxy-2-methylphenyl)methanone
CID 70697161
N-[2-(1H-indol-3-yl)ethyl]-4-methoxybenzamide
CID 699107

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-ylsulfanyl)ethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-(1H-indol-3-ylsulfanyl)ethyl]-3,4-dimethoxybenzamide (CID 2156392) is N-[2-(1H-indol-3-ylsulfanyl)ethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-(1H-indol-3-ylsulfanyl)ethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-(1H-indol-3-ylsulfanyl)ethyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCCSc2c[nH]c3ccccc23)cc1OC.
What is the InChIKey of N-[2-(1H-indol-3-ylsulfanyl)ethyl]-3,4-dimethoxybenzamide?
The InChIKey is IVIIAAFZQNDANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-23-16-8-7-13(11-17(16)24-2)19(22)20-9-10-25-18-12-21-15-6-4-3-5-14(15)18/h3-8,11-12,21H,9-10H2,1-2H3,(H,20,22).
What are the key properties of N-[2-(1H-indol-3-ylsulfanyl)ethyl]-3,4-dimethoxybenzamide?
N-[2-(1H-indol-3-ylsulfanyl)ethyl]-3,4-dimethoxybenzamide has a molecular weight of 356.45 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-ylsulfanyl)ethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 2156392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).