[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-methyl-1H-indole-3-carboxylate

C23H21N3O3S — CID 55441592

IUPAC[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-methyl-1H-indole-3-carboxylate
SMILESCc1ccccc1NC(=O)Cc1nc(COC(=O)c2c(C)[nH]c3ccccc23)cs1
InChIInChI=1S/C23H21N3O3S/c1-14-7-3-5-9-18(14)26-20(27)11-21-25-16(13-30-21)12-29-23(28)22-15(2)24-19-10-6-4-8-17(19)22/h3-10,13,24H,11-12H2,1-2H3,(H,26,27)
InChIKeyINEQFOVCRHQUGX-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.78
Rot. Bonds6

About [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-methyl-1H-indole-3-carboxylate

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-methyl-1H-indole-3-carboxylate (PubChem CID 55441592) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-methyl-1H-indole-3-carboxylate.

Molecular Properties

Compound Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-methyl-1H-indole-3-carboxylate
PubChem CID55441592
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-methyl-1H-indole-3-carboxylate
SMILESCc1ccccc1NC(=O)Cc1nc(COC(=O)c2c(C)[nH]c3ccccc23)cs1
InChIInChI=1S/C23H21N3O3S/c1-14-7-3-5-9-18(14)26-20(27)11-21-25-16(13-30-21)12-29-23(28)22-15(2)24-19-10-6-4-8-17(19)22/h3-10,13,24H,11-12H2,1-2H3,(H,26,27)
InChIKeyINEQFOVCRHQUGX-UHFFFAOYSA-N
XLogP4.78
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-methyl-1H-indole-3-carboxylate with MolForge

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Related Compounds

2-O-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 30203910
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate
CID 4780773
[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-bromo-1H-indole-2-carboxylate
CID 55703829
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-methoxybenzoate
CID 2648465
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-methylpyrrole-2-carboxylate
CID 2649257
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,4-dihydroxybenzoate
CID 7500956
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 46561251
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)benzoate
CID 41029966
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenylpropanoate
CID 25161612
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-(4-fluorophenyl)thiophene-2-carboxylate
CID 46560838
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenylbutanoate
CID 25163377
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(dimethylsulfamoyl)benzoate
CID 55313296

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-methyl-1H-indole-3-carboxylate?
The IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-methyl-1H-indole-3-carboxylate (CID 55441592) is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-methyl-1H-indole-3-carboxylate.
What is the SMILES notation for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-methyl-1H-indole-3-carboxylate?
The canonical SMILES for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-methyl-1H-indole-3-carboxylate is Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2c(C)[nH]c3ccccc23)cs1.
What is the InChIKey of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-methyl-1H-indole-3-carboxylate?
The InChIKey is INEQFOVCRHQUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-14-7-3-5-9-18(14)26-20(27)11-21-25-16(13-30-21)12-29-23(28)22-15(2)24-19-10-6-4-8-17(19)22/h3-10,13,24H,11-12H2,1-2H3,(H,26,27).
What are the key properties of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-methyl-1H-indole-3-carboxylate?
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-methyl-1H-indole-3-carboxylate has a molecular weight of 419.51 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-methyl-1H-indole-3-carboxylate is sourced from PubChem (CID 55441592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).