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

C28H26N4O2S — CID 2460745

IUPAC1-(1-ethyl-2-phenylindol-3-yl)-2-[[5-(3-methylfuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESC=CCn1c(SCC(=O)c2c(-c3ccccc3)n(CC)c3ccccc23)nnc1-c1occc1C
InChIInChI=1S/C28H26N4O2S/c1-4-16-32-27(26-19(3)15-17-34-26)29-30-28(32)35-18-23(33)24-21-13-9-10-14-22(21)31(5-2)25(24)20-11-7-6-8-12-20/h4,6-15,17H,1,5,16,18H2,2-3H3
InChIKeyQOYFJUYUBPSGSI-UHFFFAOYSA-N
MW482.61 g/mol
LogP6.65
Rot. Bonds9

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

1-(1-ethyl-2-phenylindol-3-yl)-2-[[5-(3-methylfuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 2460745) has the molecular formula C28H26N4O2S and a molecular weight of 482.61 g/mol. Its IUPAC name is 1-(1-ethyl-2-phenylindol-3-yl)-2-[[5-(3-methylfuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(1-ethyl-2-phenylindol-3-yl)-2-[[5-(3-methylfuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID2460745
Molecular FormulaC28H26N4O2S
Molecular Weight482.61 g/mol
Exact Mass482.18
IUPAC Name1-(1-ethyl-2-phenylindol-3-yl)-2-[[5-(3-methylfuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESC=CCn1c(SCC(=O)c2c(-c3ccccc3)n(CC)c3ccccc23)nnc1-c1occc1C
InChIInChI=1S/C28H26N4O2S/c1-4-16-32-27(26-19(3)15-17-34-26)29-30-28(32)35-18-23(33)24-21-13-9-10-14-22(21)31(5-2)25(24)20-11-7-6-8-12-20/h4,6-15,17H,1,5,16,18H2,2-3H3
InChIKeyQOYFJUYUBPSGSI-UHFFFAOYSA-N
XLogP6.65
TPSA65.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.61
LogP ≤ 56.65
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-(1-ethyl-2-phenylindol-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2427749
1-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]sulfanyl-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 27059293
2-[[5-(3-methylfuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 4789070
2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 2043088
N-(2,5-dichlorophenyl)-2-[[5-(3-methylfuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4785141
2-[[5-(3-methylfuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 4020929
2-[[5-(3-methylfuran-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393135
1-(2,4-dihydroxyphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2648878
1-(1-ethyl-2-phenylindol-3-yl)-2-[10-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]-4,7,13,16-tetraphenylcyclooctadeca-1,2,3,7,8,9,13,14,15-nonaen-5,11,17-triyn-1-yl]ethanone
CID 102102276
2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 5136879
N-pentan-3-yl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2602694
N-benzyl-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19730313

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-2-phenylindol-3-yl)-2-[[5-(3-methylfuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(1-ethyl-2-phenylindol-3-yl)-2-[[5-(3-methylfuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 2460745) is 1-(1-ethyl-2-phenylindol-3-yl)-2-[[5-(3-methylfuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(1-ethyl-2-phenylindol-3-yl)-2-[[5-(3-methylfuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(1-ethyl-2-phenylindol-3-yl)-2-[[5-(3-methylfuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is C=CCn1c(SCC(=O)c2c(-c3ccccc3)n(CC)c3ccccc23)nnc1-c1occc1C.
What is the InChIKey of 1-(1-ethyl-2-phenylindol-3-yl)-2-[[5-(3-methylfuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is QOYFJUYUBPSGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O2S/c1-4-16-32-27(26-19(3)15-17-34-26)29-30-28(32)35-18-23(33)24-21-13-9-10-14-22(21)31(5-2)25(24)20-11-7-6-8-12-20/h4,6-15,17H,1,5,16,18H2,2-3H3.
What are the key properties of 1-(1-ethyl-2-phenylindol-3-yl)-2-[[5-(3-methylfuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(1-ethyl-2-phenylindol-3-yl)-2-[[5-(3-methylfuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 482.61 g/mol, XLogP of 6.65, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-2-phenylindol-3-yl)-2-[[5-(3-methylfuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 2460745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).