1-[(4-chlorophenyl)methyl]indole;2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide

C36H28Cl2N4O2S — CID 159566693

IUPAC1-[(4-chlorophenyl)methyl]indole;2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide
SMILESCc1cc(NC(=O)C(=O)c2cn(Cc3ccc(Cl)cc3)c3ccccc23)sn1.Clc1ccc(Cn2ccc3ccccc32)cc1
InChIInChI=1S/C21H16ClN3O2S.C15H12ClN/c1-13-10-19(28-24-13)23-21(27)20(26)17-12-25(18-5-3-2-4-16(17)18)11-14-6-8-15(22)9-7-14;16-14-7-5-12(6-8-14)11-17-10-9-13-3-1-2-4-15(13)17/h2-10,12H,11H2,1H3,(H,23,27);1-10H,11H2
InChIKeyMHHCOKSMIVWTKO-UHFFFAOYSA-N
MW651.62 g/mol
LogP9.27
Rot. Bonds7

About 1-[(4-chlorophenyl)methyl]indole;2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide

1-[(4-chlorophenyl)methyl]indole;2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide (PubChem CID 159566693) has the molecular formula C36H28Cl2N4O2S and a molecular weight of 651.62 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]indole;2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]indole;2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide
PubChem CID159566693
Molecular FormulaC36H28Cl2N4O2S
Molecular Weight651.62 g/mol
Exact Mass650.13
IUPAC Name1-[(4-chlorophenyl)methyl]indole;2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide
SMILESCc1cc(NC(=O)C(=O)c2cn(Cc3ccc(Cl)cc3)c3ccccc23)sn1.Clc1ccc(Cn2ccc3ccccc32)cc1
InChIInChI=1S/C21H16ClN3O2S.C15H12ClN/c1-13-10-19(28-24-13)23-21(27)20(26)17-12-25(18-5-3-2-4-16(17)18)11-14-6-8-15(22)9-7-14;16-14-7-5-12(6-8-14)11-17-10-9-13-3-1-2-4-15(13)17/h2-10,12H,11H2,1H3,(H,23,27);1-10H,11H2
InChIKeyMHHCOKSMIVWTKO-UHFFFAOYSA-N
XLogP9.27
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.62
LogP ≤ 59.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(4-cyanophenyl)methyl]indol-3-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide
CID 10222620
2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(4-methoxyphenyl)-2-oxoacetamide
CID 5147141
1-(chloromethyl)-4-fluorobenzene;1-[(4-fluorophenyl)methyl]indole;2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;4-methylpyridine
CID 91077289
N-(2-chlorophenyl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxoacetamide
CID 5303659
1-(chloromethyl)-4-methylbenzene;1-[(4-chlorophenyl)methyl]indole;2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(2-methylquinolin-6-yl)-2-oxoacetamide;1H-indole;2-methylquinolin-6-amine
CID 158177256
N-(1,2-benzoxazol-3-yl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxoacetamide
CID 23397151
4-[[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxoacetyl]amino]benzamide
CID 10181188
2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxoacetyl chloride
CID 10980477
2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N,N-diethyl-2-oxoacetamide
CID 5302284
2-(1-benzylindol-3-yl)-N-(4-methoxyphenyl)-2-oxoacetamide
CID 155797600
2-[1-[(4-chlorophenyl)methyl]-5-methoxyindol-3-yl]-2-oxo-N-pyridin-4-ylacetamide
CID 25144411
2-[1-[(4-cyanophenyl)methyl]indol-3-yl]-N-(3-methyl-1,2-oxazol-5-yl)-2-oxoacetamide
CID 10915982

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]indole;2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]indole;2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide (CID 159566693) is 1-[(4-chlorophenyl)methyl]indole;2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]indole;2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]indole;2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide is Cc1cc(NC(=O)C(=O)c2cn(Cc3ccc(Cl)cc3)c3ccccc23)sn1.Clc1ccc(Cn2ccc3ccccc32)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]indole;2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide?
The InChIKey is MHHCOKSMIVWTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O2S.C15H12ClN/c1-13-10-19(28-24-13)23-21(27)20(26)17-12-25(18-5-3-2-4-16(17)18)11-14-6-8-15(22)9-7-14;16-14-7-5-12(6-8-14)11-17-10-9-13-3-1-2-4-15(13)17/h2-10,12H,11H2,1H3,(H,23,27);1-10H,11H2.
What are the key properties of 1-[(4-chlorophenyl)methyl]indole;2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide?
1-[(4-chlorophenyl)methyl]indole;2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide has a molecular weight of 651.62 g/mol, XLogP of 9.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]indole;2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(3-methyl-1,2-thiazol-5-yl)-2-oxoacetamide is sourced from PubChem (CID 159566693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).