N-[2-(1H-indol-3-ylsulfanyl)ethyl]-3-methoxybenzamide

C18H18N2O2S — CID 2156380

IUPACN-[2-(1H-indol-3-ylsulfanyl)ethyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCCSc2c[nH]c3ccccc23)c1
InChIInChI=1S/C18H18N2O2S/c1-22-14-6-4-5-13(11-14)18(21)19-9-10-23-17-12-20-16-8-3-2-7-15(16)17/h2-8,11-12,20H,9-10H2,1H3,(H,19,21)
InChIKeyZFSCJGIXSBXJCA-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.70
Rot. Bonds6

About N-[2-(1H-indol-3-ylsulfanyl)ethyl]-3-methoxybenzamide

N-[2-(1H-indol-3-ylsulfanyl)ethyl]-3-methoxybenzamide (PubChem CID 2156380) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is N-[2-(1H-indol-3-ylsulfanyl)ethyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-ylsulfanyl)ethyl]-3-methoxybenzamide
PubChem CID2156380
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC NameN-[2-(1H-indol-3-ylsulfanyl)ethyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCCSc2c[nH]c3ccccc23)c1
InChIInChI=1S/C18H18N2O2S/c1-22-14-6-4-5-13(11-14)18(21)19-9-10-23-17-12-20-16-8-3-2-7-15(16)17/h2-8,11-12,20H,9-10H2,1H3,(H,19,21)
InChIKeyZFSCJGIXSBXJCA-UHFFFAOYSA-N
XLogP3.70
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-ylsulfanyl)ethyl]-3-methoxybenzamide?
The IUPAC name of N-[2-(1H-indol-3-ylsulfanyl)ethyl]-3-methoxybenzamide (CID 2156380) is N-[2-(1H-indol-3-ylsulfanyl)ethyl]-3-methoxybenzamide.
What is the SMILES notation for N-[2-(1H-indol-3-ylsulfanyl)ethyl]-3-methoxybenzamide?
The canonical SMILES for N-[2-(1H-indol-3-ylsulfanyl)ethyl]-3-methoxybenzamide is COc1cccc(C(=O)NCCSc2c[nH]c3ccccc23)c1.
What is the InChIKey of N-[2-(1H-indol-3-ylsulfanyl)ethyl]-3-methoxybenzamide?
The InChIKey is ZFSCJGIXSBXJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-22-14-6-4-5-13(11-14)18(21)19-9-10-23-17-12-20-16-8-3-2-7-15(16)17/h2-8,11-12,20H,9-10H2,1H3,(H,19,21).
What are the key properties of N-[2-(1H-indol-3-ylsulfanyl)ethyl]-3-methoxybenzamide?
N-[2-(1H-indol-3-ylsulfanyl)ethyl]-3-methoxybenzamide has a molecular weight of 326.42 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-ylsulfanyl)ethyl]-3-methoxybenzamide is sourced from PubChem (CID 2156380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).