2-[1-[(4-chlorophenyl)methyl]indol-3-yl]sulfanyl-1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C34H30ClN3O2S — CID 5000078

IUPAC2-[1-[(4-chlorophenyl)methyl]indol-3-yl]sulfanyl-1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(=O)CSc3cn(Cc4ccc(Cl)cc4)c4ccccc34)C(c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C34H30ClN3O2S/c1-23-7-11-26(12-8-23)32-19-30(25-13-17-28(40-2)18-14-25)36-38(32)34(39)22-41-33-21-37(31-6-4-3-5-29(31)33)20-24-9-15-27(35)16-10-24/h3-18,21,32H,19-20,22H2,1-2H3
InChIKeyQXPXCQGXORKNDW-UHFFFAOYSA-N
MW580.15 g/mol
LogP8.13
Rot. Bonds8

About 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]sulfanyl-1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone

2-[1-[(4-chlorophenyl)methyl]indol-3-yl]sulfanyl-1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 5000078) has the molecular formula C34H30ClN3O2S and a molecular weight of 580.15 g/mol. Its IUPAC name is 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]sulfanyl-1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-[1-[(4-chlorophenyl)methyl]indol-3-yl]sulfanyl-1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID5000078
Molecular FormulaC34H30ClN3O2S
Molecular Weight580.15 g/mol
Exact Mass579.17
IUPAC Name2-[1-[(4-chlorophenyl)methyl]indol-3-yl]sulfanyl-1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(=O)CSc3cn(Cc4ccc(Cl)cc4)c4ccccc34)C(c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C34H30ClN3O2S/c1-23-7-11-26(12-8-23)32-19-30(25-13-17-28(40-2)18-14-25)36-38(32)34(39)22-41-33-21-37(31-6-4-3-5-29(31)33)20-24-9-15-27(35)16-10-24/h3-18,21,32H,19-20,22H2,1-2H3
InChIKeyQXPXCQGXORKNDW-UHFFFAOYSA-N
XLogP8.13
TPSA46.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.15
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-[(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-benzylindol-3-yl)sulfanyl-1-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 3529352
1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16518809
2-(1-benzylindol-3-yl)sulfanyl-1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 3529357
1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 7689315
1-[5-(4-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 25147362
2-[2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one
CID 18573484
2-(4-chlorophenyl)sulfanyl-1-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 41072437
1-[2-[(3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propan-2-ylurea
CID 93132514

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]sulfanyl-1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]sulfanyl-1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 5000078) is 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]sulfanyl-1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]sulfanyl-1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]sulfanyl-1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2=NN(C(=O)CSc3cn(Cc4ccc(Cl)cc4)c4ccccc34)C(c3ccc(C)cc3)C2)cc1.
What is the InChIKey of 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]sulfanyl-1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is QXPXCQGXORKNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30ClN3O2S/c1-23-7-11-26(12-8-23)32-19-30(25-13-17-28(40-2)18-14-25)36-38(32)34(39)22-41-33-21-37(31-6-4-3-5-29(31)33)20-24-9-15-27(35)16-10-24/h3-18,21,32H,19-20,22H2,1-2H3.
What are the key properties of 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]sulfanyl-1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
2-[1-[(4-chlorophenyl)methyl]indol-3-yl]sulfanyl-1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 580.15 g/mol, XLogP of 8.13, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]sulfanyl-1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 5000078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).