2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone

C27H26N4O3S — CID 2082812

IUPAC2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
SMILESCOc1ccc(OCc2nnc(SCC(=O)N3c4ccccc4C[C@H]3C)n2-c2ccccc2)cc1
InChIInChI=1S/C27H26N4O3S/c1-19-16-20-8-6-7-11-24(20)30(19)26(32)18-35-27-29-28-25(31(27)21-9-4-3-5-10-21)17-34-23-14-12-22(33-2)13-15-23/h3-15,19H,16-18H2,1-2H3/t19-/m1/s1
InChIKeyLMCJIHDRPMOQCO-LJQANCHMSA-N
MW486.60 g/mol
LogP4.92
Rot. Bonds8

About 2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone

2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone (PubChem CID 2082812) has the molecular formula C27H26N4O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is 2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
PubChem CID2082812
Molecular FormulaC27H26N4O3S
Molecular Weight486.60 g/mol
Exact Mass486.17
IUPAC Name2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
SMILESCOc1ccc(OCc2nnc(SCC(=O)N3c4ccccc4C[C@H]3C)n2-c2ccccc2)cc1
InChIInChI=1S/C27H26N4O3S/c1-19-16-20-8-6-7-11-24(20)30(19)26(32)18-35-27-29-28-25(31(27)21-9-4-3-5-10-21)17-34-23-14-12-22(33-2)13-15-23/h3-15,19H,16-18H2,1-2H3/t19-/m1/s1
InChIKeyLMCJIHDRPMOQCO-LJQANCHMSA-N
XLogP4.92
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone with MolForge

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Related Compounds

2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 43008117
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3181995
2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 2502207
2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 4859045
2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 25423779
1-(1-adamantyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3639977
2-[6-(4-methoxyphenyl)pyridazin-3-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 3228047
2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 2528972
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 46787950
2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 55481663
2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 2528957
4-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methoxy]benzonitrile
CID 651579

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone (CID 2082812) is 2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone is COc1ccc(OCc2nnc(SCC(=O)N3c4ccccc4C[C@H]3C)n2-c2ccccc2)cc1.
What is the InChIKey of 2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is LMCJIHDRPMOQCO-LJQANCHMSA-N. The full InChI is InChI=1S/C27H26N4O3S/c1-19-16-20-8-6-7-11-24(20)30(19)26(32)18-35-27-29-28-25(31(27)21-9-4-3-5-10-21)17-34-23-14-12-22(33-2)13-15-23/h3-15,19H,16-18H2,1-2H3/t19-/m1/s1.
What are the key properties of 2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone?
2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 486.60 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 2082812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).