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

C21H16ClN3O2S — CID 23397133

IUPAC2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)-2-oxoacetamide
SMILESCc1cnc(NC(=O)C(=O)c2cn(Cc3ccc(Cl)cc3)c3ccccc23)s1
InChIInChI=1S/C21H16ClN3O2S/c1-13-10-23-21(28-13)24-20(27)19(26)17-12-25(18-5-3-2-4-16(17)18)11-14-6-8-15(22)9-7-14/h2-10,12H,11H2,1H3,(H,23,24,27)
InChIKeyALYPRYHQWDBIGH-UHFFFAOYSA-N
MW409.90 g/mol
LogP4.93
Rot. Bonds5

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

2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)-2-oxoacetamide (PubChem CID 23397133) has the molecular formula C21H16ClN3O2S and a molecular weight of 409.90 g/mol. Its IUPAC name is 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)-2-oxoacetamide.

Molecular Properties

Compound Name2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)-2-oxoacetamide
PubChem CID23397133
Molecular FormulaC21H16ClN3O2S
Molecular Weight409.90 g/mol
Exact Mass409.07
IUPAC Name2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)-2-oxoacetamide
SMILESCc1cnc(NC(=O)C(=O)c2cn(Cc3ccc(Cl)cc3)c3ccccc23)s1
InChIInChI=1S/C21H16ClN3O2S/c1-13-10-23-21(28-13)24-20(27)19(26)17-12-25(18-5-3-2-4-16(17)18)11-14-6-8-15(22)9-7-14/h2-10,12H,11H2,1H3,(H,23,24,27)
InChIKeyALYPRYHQWDBIGH-UHFFFAOYSA-N
XLogP4.93
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)-2-oxoacetamide?
The IUPAC name of 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)-2-oxoacetamide (CID 23397133) is 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)-2-oxoacetamide.
What is the SMILES notation for 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)-2-oxoacetamide?
The canonical SMILES for 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)-2-oxoacetamide is Cc1cnc(NC(=O)C(=O)c2cn(Cc3ccc(Cl)cc3)c3ccccc23)s1.
What is the InChIKey of 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)-2-oxoacetamide?
The InChIKey is ALYPRYHQWDBIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O2S/c1-13-10-23-21(28-13)24-20(27)19(26)17-12-25(18-5-3-2-4-16(17)18)11-14-6-8-15(22)9-7-14/h2-10,12H,11H2,1H3,(H,23,24,27).
What are the key properties of 2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)-2-oxoacetamide?
2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)-2-oxoacetamide has a molecular weight of 409.90 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 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]-N-(5-methyl-1,3-thiazol-2-yl)-2-oxoacetamide is sourced from PubChem (CID 23397133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).