1-(2-methyl-1H-indol-3-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C21H19N5OS — CID 2563563

IUPAC1-(2-methyl-1H-indol-3-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESC=CCn1c(SCC(=O)c2c(C)[nH]c3ccccc23)nnc1-c1ccncc1
InChIInChI=1S/C21H19N5OS/c1-3-12-26-20(15-8-10-22-11-9-15)24-25-21(26)28-13-18(27)19-14(2)23-17-7-5-4-6-16(17)19/h3-11,23H,1,12-13H2,2H3
InChIKeyAFKJTTSKRSZWLI-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.29
Rot. Bonds7

About 1-(2-methyl-1H-indol-3-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(2-methyl-1H-indol-3-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 2563563) has the molecular formula C21H19N5OS and a molecular weight of 389.48 g/mol. Its IUPAC name is 1-(2-methyl-1H-indol-3-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2-methyl-1H-indol-3-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID2563563
Molecular FormulaC21H19N5OS
Molecular Weight389.48 g/mol
Exact Mass389.13
IUPAC Name1-(2-methyl-1H-indol-3-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESC=CCn1c(SCC(=O)c2c(C)[nH]c3ccccc23)nnc1-c1ccncc1
InChIInChI=1S/C21H19N5OS/c1-3-12-26-20(15-8-10-22-11-9-15)24-25-21(26)28-13-18(27)19-14(2)23-17-7-5-4-6-16(17)19/h3-11,23H,1,12-13H2,2H3
InChIKeyAFKJTTSKRSZWLI-UHFFFAOYSA-N
XLogP4.29
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1H-indol-3-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2-methyl-1H-indol-3-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 2563563) is 1-(2-methyl-1H-indol-3-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2-methyl-1H-indol-3-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2-methyl-1H-indol-3-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is C=CCn1c(SCC(=O)c2c(C)[nH]c3ccccc23)nnc1-c1ccncc1.
What is the InChIKey of 1-(2-methyl-1H-indol-3-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is AFKJTTSKRSZWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS/c1-3-12-26-20(15-8-10-22-11-9-15)24-25-21(26)28-13-18(27)19-14(2)23-17-7-5-4-6-16(17)19/h3-11,23H,1,12-13H2,2H3.
What are the key properties of 1-(2-methyl-1H-indol-3-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(2-methyl-1H-indol-3-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 389.48 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1H-indol-3-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 2563563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).