2-(1-benzylindol-3-yl)sulfanyl-1-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone

C32H25BrFN3OS — CID 3529352

IUPAC2-(1-benzylindol-3-yl)sulfanyl-1-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESO=C(CSc1cn(Cc2ccccc2)c2ccccc12)N1N=C(c2ccc(Br)cc2)CC1c1ccc(F)cc1
InChIInChI=1S/C32H25BrFN3OS/c33-25-14-10-23(11-15-25)28-18-30(24-12-16-26(34)17-13-24)37(35-28)32(38)21-39-31-20-36(19-22-6-2-1-3-7-22)29-9-5-4-8-27(29)31/h1-17,20,30H,18-19,21H2
InChIKeyAXARJGLUOLSQFR-UHFFFAOYSA-N
MW598.54 g/mol
LogP8.06
Rot. Bonds7

About 2-(1-benzylindol-3-yl)sulfanyl-1-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone

2-(1-benzylindol-3-yl)sulfanyl-1-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 3529352) has the molecular formula C32H25BrFN3OS and a molecular weight of 598.54 g/mol. Its IUPAC name is 2-(1-benzylindol-3-yl)sulfanyl-1-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(1-benzylindol-3-yl)sulfanyl-1-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID3529352
Molecular FormulaC32H25BrFN3OS
Molecular Weight598.54 g/mol
Exact Mass597.09
IUPAC Name2-(1-benzylindol-3-yl)sulfanyl-1-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESO=C(CSc1cn(Cc2ccccc2)c2ccccc12)N1N=C(c2ccc(Br)cc2)CC1c1ccc(F)cc1
InChIInChI=1S/C32H25BrFN3OS/c33-25-14-10-23(11-15-25)28-18-30(24-12-16-26(34)17-13-24)37(35-28)32(38)21-39-31-20-36(19-22-6-2-1-3-7-22)29-9-5-4-8-27(29)31/h1-17,20,30H,18-19,21H2
InChIKeyAXARJGLUOLSQFR-UHFFFAOYSA-N
XLogP8.06
TPSA37.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.54
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylethanone
CID 3584261
2-(1-benzylindol-3-yl)sulfanyl-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 3529357
2-[1-[(3-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 5146427
2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-1-[3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 4594755
2-(1-benzylindol-3-yl)sulfanyl-1-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 41049014
2-[1-[(4-chlorophenyl)methyl]indol-3-yl]sulfanyl-1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 5000078
1-[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-2-phenylethanone
CID 41070766
(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-N-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 41299694
1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methylindol-3-yl)sulfanylethanone
CID 4582695
2-benzylsulfanyl-1-[(3R)-5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 41072420
2-[2-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-6-phenylpyridazin-3-one
CID 121049999
ethyl 2-[2-[(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate
CID 92650602

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylindol-3-yl)sulfanyl-1-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(1-benzylindol-3-yl)sulfanyl-1-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 3529352) is 2-(1-benzylindol-3-yl)sulfanyl-1-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(1-benzylindol-3-yl)sulfanyl-1-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(1-benzylindol-3-yl)sulfanyl-1-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone is O=C(CSc1cn(Cc2ccccc2)c2ccccc12)N1N=C(c2ccc(Br)cc2)CC1c1ccc(F)cc1.
What is the InChIKey of 2-(1-benzylindol-3-yl)sulfanyl-1-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is AXARJGLUOLSQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25BrFN3OS/c33-25-14-10-23(11-15-25)28-18-30(24-12-16-26(34)17-13-24)37(35-28)32(38)21-39-31-20-36(19-22-6-2-1-3-7-22)29-9-5-4-8-27(29)31/h1-17,20,30H,18-19,21H2.
What are the key properties of 2-(1-benzylindol-3-yl)sulfanyl-1-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
2-(1-benzylindol-3-yl)sulfanyl-1-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 598.54 g/mol, XLogP of 8.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylindol-3-yl)sulfanyl-1-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 3529352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).