1-(2,3-dihydroindol-1-yl)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C24H22N4O3S — CID 4781822

IUPAC1-(2,3-dihydroindol-1-yl)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccccc1-c1nnc(SCC(=O)N2CCc3ccccc32)n1Cc1ccco1
InChIInChI=1S/C24H22N4O3S/c1-30-21-11-5-3-9-19(21)23-25-26-24(28(23)15-18-8-6-14-31-18)32-16-22(29)27-13-12-17-7-2-4-10-20(17)27/h2-11,14H,12-13,15-16H2,1H3
InChIKeyHAHBSRYEVGXQPT-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.28
Rot. Bonds7

About 1-(2,3-dihydroindol-1-yl)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2,3-dihydroindol-1-yl)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 4781822) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID4781822
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Name1-(2,3-dihydroindol-1-yl)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccccc1-c1nnc(SCC(=O)N2CCc3ccccc32)n1Cc1ccco1
InChIInChI=1S/C24H22N4O3S/c1-30-21-11-5-3-9-19(21)23-25-26-24(28(23)15-18-8-6-14-31-18)32-16-22(29)27-13-12-17-7-2-4-10-20(17)27/h2-11,14H,12-13,15-16H2,1H3
InChIKeyHAHBSRYEVGXQPT-UHFFFAOYSA-N
XLogP4.28
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,3-dihydroindol-1-yl)-2-[[4-(furan-2-ylmethyl)-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1150410
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16509577
1-(2,3-dihydroindol-1-yl)-2-[1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)imidazol-2-yl]sulfanylethanone
CID 1451083
2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 1163074
N-(3,5-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3168947
1-(2,3-dihydroindol-1-yl)-2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23744227
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24667052
N-(5-chloro-2-pyridinyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2443556
2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 112782641
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 647651
(2R)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 1163087
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

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 4781822) is 1-(2,3-dihydroindol-1-yl)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccccc1-c1nnc(SCC(=O)N2CCc3ccccc32)n1Cc1ccco1.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is HAHBSRYEVGXQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-30-21-11-5-3-9-19(21)23-25-26-24(28(23)15-18-8-6-14-31-18)32-16-22(29)27-13-12-17-7-2-4-10-20(17)27/h2-11,14H,12-13,15-16H2,1H3.
What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2,3-dihydroindol-1-yl)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 446.53 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-2-[[4-(furan-2-ylmethyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 4781822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).