2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methyl-2-phenylindol-3-yl)ethanone

C35H35FN4O2S — CID 129375837

IUPAC2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methyl-2-phenylindol-3-yl)ethanone
SMILESC[C@@H]([C@H]1C[C@H]2CC[C@H]1C2)n1c(COc2ccccc2F)nnc1SCC(=O)c1c(-c2ccccc2)n(C)c2ccccc12
InChIInChI=1S/C35H35FN4O2S/c1-22(27-19-23-16-17-25(27)18-23)40-32(20-42-31-15-9-7-13-28(31)36)37-38-35(40)43-21-30(41)33-26-12-6-8-14-29(26)39(2)34(33)24-10-4-3-5-11-24/h3-15,22-23,25,27H,16-21H2,1-2H3/t22-,23-,25-,27+/m0/s1
InChIKeyZIAKBFURLWKNAD-LYPIBBCQSA-N
MW594.76 g/mol
LogP8.13
Rot. Bonds10

About 2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methyl-2-phenylindol-3-yl)ethanone

2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methyl-2-phenylindol-3-yl)ethanone (PubChem CID 129375837) has the molecular formula C35H35FN4O2S and a molecular weight of 594.76 g/mol. Its IUPAC name is 2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methyl-2-phenylindol-3-yl)ethanone.

Molecular Properties

Compound Name2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methyl-2-phenylindol-3-yl)ethanone
PubChem CID129375837
Molecular FormulaC35H35FN4O2S
Molecular Weight594.76 g/mol
Exact Mass594.25
IUPAC Name2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methyl-2-phenylindol-3-yl)ethanone
SMILESC[C@@H]([C@H]1C[C@H]2CC[C@H]1C2)n1c(COc2ccccc2F)nnc1SCC(=O)c1c(-c2ccccc2)n(C)c2ccccc12
InChIInChI=1S/C35H35FN4O2S/c1-22(27-19-23-16-17-25(27)18-23)40-32(20-42-31-15-9-7-13-28(31)36)37-38-35(40)43-21-30(41)33-26-12-6-8-14-29(26)39(2)34(33)24-10-4-3-5-11-24/h3-15,22-23,25,27H,16-21H2,1-2H3/t22-,23-,25-,27+/m0/s1
InChIKeyZIAKBFURLWKNAD-LYPIBBCQSA-N
XLogP8.13
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.76
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methyl-2-phenylindol-3-yl)ethanone with MolForge

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Related Compounds

2-[[4-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methyl-2-phenylindol-3-yl)ethanone
CID 98420374
2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-methylacetamide
CID 60583337
2-[[4-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone
CID 7041916
2-[[4-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone
CID 98420316
(1S)-2-[[4-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 129376732
N,N-dibenzyl-2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 129375909
N,N-dibenzyl-2-[[4-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 98420321
2-[[4-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 129375858
2-[[4-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 98290529
ethyl 5-[2-[[4-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 129375822
2-[[4-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 129375874
6-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 24576300

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methyl-2-phenylindol-3-yl)ethanone?
The IUPAC name of 2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methyl-2-phenylindol-3-yl)ethanone (CID 129375837) is 2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methyl-2-phenylindol-3-yl)ethanone.
What is the SMILES notation for 2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methyl-2-phenylindol-3-yl)ethanone?
The canonical SMILES for 2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methyl-2-phenylindol-3-yl)ethanone is C[C@@H]([C@H]1C[C@H]2CC[C@H]1C2)n1c(COc2ccccc2F)nnc1SCC(=O)c1c(-c2ccccc2)n(C)c2ccccc12.
What is the InChIKey of 2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methyl-2-phenylindol-3-yl)ethanone?
The InChIKey is ZIAKBFURLWKNAD-LYPIBBCQSA-N. The full InChI is InChI=1S/C35H35FN4O2S/c1-22(27-19-23-16-17-25(27)18-23)40-32(20-42-31-15-9-7-13-28(31)36)37-38-35(40)43-21-30(41)33-26-12-6-8-14-29(26)39(2)34(33)24-10-4-3-5-11-24/h3-15,22-23,25,27H,16-21H2,1-2H3/t22-,23-,25-,27+/m0/s1.
What are the key properties of 2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methyl-2-phenylindol-3-yl)ethanone?
2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methyl-2-phenylindol-3-yl)ethanone has a molecular weight of 594.76 g/mol, XLogP of 8.13, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methyl-2-phenylindol-3-yl)ethanone is sourced from PubChem (CID 129375837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).