N-[2-(1H-indol-3-ylsulfanyl)ethyl]-1,3-benzodioxole-5-carboxamide

C18H16N2O3S — CID 2156394

IUPACN-[2-(1H-indol-3-ylsulfanyl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCCSc1c[nH]c2ccccc12)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16N2O3S/c21-18(12-5-6-15-16(9-12)23-11-22-15)19-7-8-24-17-10-20-14-4-2-1-3-13(14)17/h1-6,9-10,20H,7-8,11H2,(H,19,21)
InChIKeyQQISZWWSOZXMPC-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.42
Rot. Bonds5

About N-[2-(1H-indol-3-ylsulfanyl)ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-(1H-indol-3-ylsulfanyl)ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 2156394) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is N-[2-(1H-indol-3-ylsulfanyl)ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-ylsulfanyl)ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID2156394
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC NameN-[2-(1H-indol-3-ylsulfanyl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCCSc1c[nH]c2ccccc12)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16N2O3S/c21-18(12-5-6-15-16(9-12)23-11-22-15)19-7-8-24-17-10-20-14-4-2-1-3-13(14)17/h1-6,9-10,20H,7-8,11H2,(H,19,21)
InChIKeyQQISZWWSOZXMPC-UHFFFAOYSA-N
XLogP3.42
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.42
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-ylsulfanyl)ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(1H-indol-3-ylsulfanyl)ethyl]-1,3-benzodioxole-5-carboxamide (CID 2156394) is N-[2-(1H-indol-3-ylsulfanyl)ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(1H-indol-3-ylsulfanyl)ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(1H-indol-3-ylsulfanyl)ethyl]-1,3-benzodioxole-5-carboxamide is O=C(NCCSc1c[nH]c2ccccc12)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(1H-indol-3-ylsulfanyl)ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is QQISZWWSOZXMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c21-18(12-5-6-15-16(9-12)23-11-22-15)19-7-8-24-17-10-20-14-4-2-1-3-13(14)17/h1-6,9-10,20H,7-8,11H2,(H,19,21).
What are the key properties of N-[2-(1H-indol-3-ylsulfanyl)ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-(1H-indol-3-ylsulfanyl)ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 340.40 g/mol, XLogP of 3.42, 5 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]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 2156394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).