3-[5-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indol-2-yl]-3-oxopropanenitrile

C17H21BrN2O2S — CID 126512796

IUPAC3-[5-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indol-2-yl]-3-oxopropanenitrile
SMILESCS(C)(C)CCOCn1c(C(=O)CC#N)cc2cc(Br)ccc21
InChIInChI=1S/C17H21BrN2O2S/c1-23(2,3)9-8-22-12-20-15-5-4-14(18)10-13(15)11-16(20)17(21)6-7-19/h4-5,10-11H,6,8-9,12H2,1-3H3
InChIKeyJQUBNZLCIRGUSX-UHFFFAOYSA-N
MW397.34 g/mol
LogP4.17
Rot. Bonds7

About 3-[5-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indol-2-yl]-3-oxopropanenitrile

3-[5-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indol-2-yl]-3-oxopropanenitrile (PubChem CID 126512796) has the molecular formula C17H21BrN2O2S and a molecular weight of 397.34 g/mol. Its IUPAC name is 3-[5-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indol-2-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[5-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indol-2-yl]-3-oxopropanenitrile
PubChem CID126512796
Molecular FormulaC17H21BrN2O2S
Molecular Weight397.34 g/mol
Exact Mass396.05
IUPAC Name3-[5-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indol-2-yl]-3-oxopropanenitrile
SMILESCS(C)(C)CCOCn1c(C(=O)CC#N)cc2cc(Br)ccc21
InChIInChI=1S/C17H21BrN2O2S/c1-23(2,3)9-8-22-12-20-15-5-4-14(18)10-13(15)11-16(20)17(21)6-7-19/h4-5,10-11H,6,8-9,12H2,1-3H3
InChIKeyJQUBNZLCIRGUSX-UHFFFAOYSA-N
XLogP4.17
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 54.17
H-Bond Donors ≤ 50
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 3-[5-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indol-2-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[5-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indol-2-yl]-3-oxopropanenitrile (CID 126512796) is 3-[5-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indol-2-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[5-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indol-2-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[5-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indol-2-yl]-3-oxopropanenitrile is CS(C)(C)CCOCn1c(C(=O)CC#N)cc2cc(Br)ccc21.
What is the InChIKey of 3-[5-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indol-2-yl]-3-oxopropanenitrile?
The InChIKey is JQUBNZLCIRGUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O2S/c1-23(2,3)9-8-22-12-20-15-5-4-14(18)10-13(15)11-16(20)17(21)6-7-19/h4-5,10-11H,6,8-9,12H2,1-3H3.
What are the key properties of 3-[5-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indol-2-yl]-3-oxopropanenitrile?
3-[5-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indol-2-yl]-3-oxopropanenitrile has a molecular weight of 397.34 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indol-2-yl]-3-oxopropanenitrile is sourced from PubChem (CID 126512796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).