1-(5-ethyl-2,3-dihydroindol-1-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C22H23N5OS — CID 90367042

IUPAC1-(5-ethyl-2,3-dihydroindol-1-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESC=CCn1c(SCC(=O)N2CCc3cc(CC)ccc32)nnc1-c1ccncc1
InChIInChI=1S/C22H23N5OS/c1-3-12-27-21(17-7-10-23-11-8-17)24-25-22(27)29-15-20(28)26-13-9-18-14-16(4-2)5-6-19(18)26/h3,5-8,10-11,14H,1,4,9,12-13,15H2,2H3
InChIKeyRYIGAGNQGZWKHX-UHFFFAOYSA-N
MW405.53 g/mol
LogP3.77
Rot. Bonds7

About 1-(5-ethyl-2,3-dihydroindol-1-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(5-ethyl-2,3-dihydroindol-1-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 90367042) has the molecular formula C22H23N5OS and a molecular weight of 405.53 g/mol. Its IUPAC name is 1-(5-ethyl-2,3-dihydroindol-1-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(5-ethyl-2,3-dihydroindol-1-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID90367042
Molecular FormulaC22H23N5OS
Molecular Weight405.53 g/mol
Exact Mass405.16
IUPAC Name1-(5-ethyl-2,3-dihydroindol-1-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESC=CCn1c(SCC(=O)N2CCc3cc(CC)ccc32)nnc1-c1ccncc1
InChIInChI=1S/C22H23N5OS/c1-3-12-27-21(17-7-10-23-11-8-17)24-25-22(27)29-15-20(28)26-13-9-18-14-16(4-2)5-6-19(18)26/h3,5-8,10-11,14H,1,4,9,12-13,15H2,2H3
InChIKeyRYIGAGNQGZWKHX-UHFFFAOYSA-N
XLogP3.77
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2711987
1-(4-methylpiperidin-1-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 66485314
1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 36540944
1-(2,3-dihydroindol-1-yl)-2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7649009
4-[5-(2-methylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
CID 56734311
1-(5-tert-butyl-2,3-dihydroindol-1-yl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 90366837
1-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidin-2-one
CID 2602708
N-cyclopentyl-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6468346
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 11923229
N-(methylcarbamoyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2816417
N-[(1R,2S)-2-methylcyclohexyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1375502
1-(3,4-dihydroxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3865246

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethyl-2,3-dihydroindol-1-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(5-ethyl-2,3-dihydroindol-1-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 90367042) is 1-(5-ethyl-2,3-dihydroindol-1-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-(5-ethyl-2,3-dihydroindol-1-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(5-ethyl-2,3-dihydroindol-1-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is C=CCn1c(SCC(=O)N2CCc3cc(CC)ccc32)nnc1-c1ccncc1.
What is the InChIKey of 1-(5-ethyl-2,3-dihydroindol-1-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is RYIGAGNQGZWKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5OS/c1-3-12-27-21(17-7-10-23-11-8-17)24-25-22(27)29-15-20(28)26-13-9-18-14-16(4-2)5-6-19(18)26/h3,5-8,10-11,14H,1,4,9,12-13,15H2,2H3.
What are the key properties of 1-(5-ethyl-2,3-dihydroindol-1-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(5-ethyl-2,3-dihydroindol-1-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 405.53 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethyl-2,3-dihydroindol-1-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 90367042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).