methyl 2-[[4-(1H-indole-3-carbonyl)phenyl]methyl]-1,3-thiazole-4-carboxylate

C21H16N2O3S — CID 139497294

IUPACmethyl 2-[[4-(1H-indole-3-carbonyl)phenyl]methyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(Cc2ccc(C(=O)c3c[nH]c4ccccc34)cc2)n1
InChIInChI=1S/C21H16N2O3S/c1-26-21(25)18-12-27-19(23-18)10-13-6-8-14(9-7-13)20(24)16-11-22-17-5-3-2-4-15(16)17/h2-9,11-12,22H,10H2,1H3
InChIKeyNMWUIFQEFPUOIX-UHFFFAOYSA-N
MW376.44 g/mol
LogP4.23
Rot. Bonds5

About methyl 2-[[4-(1H-indole-3-carbonyl)phenyl]methyl]-1,3-thiazole-4-carboxylate

methyl 2-[[4-(1H-indole-3-carbonyl)phenyl]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 139497294) has the molecular formula C21H16N2O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is methyl 2-[[4-(1H-indole-3-carbonyl)phenyl]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-(1H-indole-3-carbonyl)phenyl]methyl]-1,3-thiazole-4-carboxylate
PubChem CID139497294
Molecular FormulaC21H16N2O3S
Molecular Weight376.44 g/mol
Exact Mass376.09
IUPAC Namemethyl 2-[[4-(1H-indole-3-carbonyl)phenyl]methyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(Cc2ccc(C(=O)c3c[nH]c4ccccc34)cc2)n1
InChIInChI=1S/C21H16N2O3S/c1-26-21(25)18-12-27-19(23-18)10-13-6-8-14(9-7-13)20(24)16-11-22-17-5-3-2-4-15(16)17/h2-9,11-12,22H,10H2,1H3
InChIKeyNMWUIFQEFPUOIX-UHFFFAOYSA-N
XLogP4.23
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(1H-indole-3-carbonyl)phenyl]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[4-(1H-indole-3-carbonyl)phenyl]methyl]-1,3-thiazole-4-carboxylate (CID 139497294) is methyl 2-[[4-(1H-indole-3-carbonyl)phenyl]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[4-(1H-indole-3-carbonyl)phenyl]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[4-(1H-indole-3-carbonyl)phenyl]methyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(Cc2ccc(C(=O)c3c[nH]c4ccccc34)cc2)n1.
What is the InChIKey of methyl 2-[[4-(1H-indole-3-carbonyl)phenyl]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is NMWUIFQEFPUOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3S/c1-26-21(25)18-12-27-19(23-18)10-13-6-8-14(9-7-13)20(24)16-11-22-17-5-3-2-4-15(16)17/h2-9,11-12,22H,10H2,1H3.
What are the key properties of methyl 2-[[4-(1H-indole-3-carbonyl)phenyl]methyl]-1,3-thiazole-4-carboxylate?
methyl 2-[[4-(1H-indole-3-carbonyl)phenyl]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 376.44 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(1H-indole-3-carbonyl)phenyl]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 139497294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).