1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

C27H25N5O3S — CID 24527271

IUPAC1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCOc1ccc(-n2c(SC(C)C(=O)c3ccc4c(c3)CCN4C(C)=O)nnc2-c2ccncc2)cc1
InChIInChI=1S/C27H25N5O3S/c1-17(25(34)21-4-9-24-20(16-21)12-15-31(24)18(2)33)36-27-30-29-26(19-10-13-28-14-11-19)32(27)22-5-7-23(35-3)8-6-22/h4-11,13-14,16-17H,12,15H2,1-3H3
InChIKeyYPDAWKOGJHZNMV-UHFFFAOYSA-N
MW499.60 g/mol
LogP4.61
Rot. Bonds7

About 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 24527271) has the molecular formula C27H25N5O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
PubChem CID24527271
Molecular FormulaC27H25N5O3S
Molecular Weight499.60 g/mol
Exact Mass499.17
IUPAC Name1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCOc1ccc(-n2c(SC(C)C(=O)c3ccc4c(c3)CCN4C(C)=O)nnc2-c2ccncc2)cc1
InChIInChI=1S/C27H25N5O3S/c1-17(25(34)21-4-9-24-20(16-21)12-15-31(24)18(2)33)36-27-30-29-26(19-10-13-28-14-11-19)32(27)22-5-7-23(35-3)8-6-22/h4-11,13-14,16-17H,12,15H2,1-3H3
InChIKeyYPDAWKOGJHZNMV-UHFFFAOYSA-N
XLogP4.61
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 4828493
(2R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 40798460
1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 46644863
1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 24527933
1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 135560778
(2R)-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7262585
1-[2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one
CID 55419682
1-(2,3-dihydroindol-1-yl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 16514043
2-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one
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(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 26201915
1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(4-amino-6-methylpyrimidin-2-yl)sulfanylpropan-1-one
CID 51113371
(2S)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 40940330

Frequently Asked Questions

What is the IUPAC name of 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The IUPAC name of 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (CID 24527271) is 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.
What is the SMILES notation for 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The canonical SMILES for 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is COc1ccc(-n2c(SC(C)C(=O)c3ccc4c(c3)CCN4C(C)=O)nnc2-c2ccncc2)cc1.
What is the InChIKey of 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The InChIKey is YPDAWKOGJHZNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3S/c1-17(25(34)21-4-9-24-20(16-21)12-15-31(24)18(2)33)36-27-30-29-26(19-10-13-28-14-11-19)32(27)22-5-7-23(35-3)8-6-22/h4-11,13-14,16-17H,12,15H2,1-3H3.
What are the key properties of 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 499.60 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 24527271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).