4-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methoxy]benzonitrile

C23H21N5O2S — CID 2464215

IUPAC4-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methoxy]benzonitrile
SMILESC=CCn1c(COc2ccc(C#N)cc2)nnc1SCC(=O)N1CCc2ccccc21
InChIInChI=1S/C23H21N5O2S/c1-2-12-28-21(15-30-19-9-7-17(14-24)8-10-19)25-26-23(28)31-16-22(29)27-13-11-18-5-3-4-6-20(18)27/h2-10H,1,11-13,15-16H2
InChIKeyIEVOXCNZFABSKF-UHFFFAOYSA-N
MW431.52 g/mol
LogP3.60
Rot. Bonds8

About 4-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methoxy]benzonitrile

4-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methoxy]benzonitrile (PubChem CID 2464215) has the molecular formula C23H21N5O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is 4-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name4-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methoxy]benzonitrile
PubChem CID2464215
Molecular FormulaC23H21N5O2S
Molecular Weight431.52 g/mol
Exact Mass431.14
IUPAC Name4-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methoxy]benzonitrile
SMILESC=CCn1c(COc2ccc(C#N)cc2)nnc1SCC(=O)N1CCc2ccccc21
InChIInChI=1S/C23H21N5O2S/c1-2-12-28-21(15-30-19-9-7-17(14-24)8-10-19)25-26-23(28)31-16-22(29)27-13-11-18-5-3-4-6-20(18)27/h2-10H,1,11-13,15-16H2
InChIKeyIEVOXCNZFABSKF-UHFFFAOYSA-N
XLogP3.60
TPSA84.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydroindol-1-yl)-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1303385
1-(2,3-dihydroindol-1-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4021999
1-(2,3-dihydroindol-1-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 6495897
1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1154729
4-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 666462
N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 6495155
1-(2,3-dihydroindol-1-yl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 43870259
N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-N-(4-fluorophenyl)methanesulfonamide
CID 50752531
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 6495896
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2417320
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 16502774
1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1071754

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methoxy]benzonitrile?
The IUPAC name of 4-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methoxy]benzonitrile (CID 2464215) is 4-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methoxy]benzonitrile.
What is the SMILES notation for 4-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methoxy]benzonitrile?
The canonical SMILES for 4-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methoxy]benzonitrile is C=CCn1c(COc2ccc(C#N)cc2)nnc1SCC(=O)N1CCc2ccccc21.
What is the InChIKey of 4-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methoxy]benzonitrile?
The InChIKey is IEVOXCNZFABSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S/c1-2-12-28-21(15-30-19-9-7-17(14-24)8-10-19)25-26-23(28)31-16-22(29)27-13-11-18-5-3-4-6-20(18)27/h2-10H,1,11-13,15-16H2.
What are the key properties of 4-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methoxy]benzonitrile?
4-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methoxy]benzonitrile has a molecular weight of 431.52 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methoxy]benzonitrile is sourced from PubChem (CID 2464215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).