(2-ethyl-1,3-thiazol-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate

C17H18N2O2S — CID 24647822

IUPAC(2-ethyl-1,3-thiazol-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
SMILESCCc1nc(COC(=O)c2ccc3[nH]c(C)c(C)c3c2)cs1
InChIInChI=1S/C17H18N2O2S/c1-4-16-19-13(9-22-16)8-21-17(20)12-5-6-15-14(7-12)10(2)11(3)18-15/h5-7,9,18H,4,8H2,1-3H3
InChIKeyOHMSHOFIUYCSHH-UHFFFAOYSA-N
MW314.41 g/mol
LogP4.16
Rot. Bonds4

About (2-ethyl-1,3-thiazol-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate

(2-ethyl-1,3-thiazol-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate (PubChem CID 24647822) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is (2-ethyl-1,3-thiazol-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate.

Molecular Properties

Compound Name(2-ethyl-1,3-thiazol-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
PubChem CID24647822
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name(2-ethyl-1,3-thiazol-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
SMILESCCc1nc(COC(=O)c2ccc3[nH]c(C)c(C)c3c2)cs1
InChIInChI=1S/C17H18N2O2S/c1-4-16-19-13(9-22-16)8-21-17(20)12-5-6-15-14(7-12)10(2)11(3)18-15/h5-7,9,18H,4,8H2,1-3H3
InChIKeyOHMSHOFIUYCSHH-UHFFFAOYSA-N
XLogP4.16
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 18130420
benzyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 50888023
1,3-benzothiazol-2-ylmethyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 4855947
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 18104064
(2-ethyl-1,3-thiazol-4-yl)methyl 4-nitrobenzoate
CID 18165720
(5-chlorothiadiazol-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 33002914
(2-methoxy-2-oxoethyl) 2,3-dimethyl-1H-indole-5-carboxylate
CID 18099294
(2-ethyl-1,3-thiazol-4-yl)methyl 3-propoxybenzoate
CID 60518626
methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 11344717
(2-ethyl-1,3-thiazol-4-yl)methyl 3-(2-methoxyethoxy)benzoate
CID 60568114
(2-ethyl-1,3-thiazol-4-yl)methyl 4-chloro-3-(dimethylsulfamoyl)benzoate
CID 35454192
2,3-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-indole-5-carboxamide
CID 60778936

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-1,3-thiazol-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate?
The IUPAC name of (2-ethyl-1,3-thiazol-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate (CID 24647822) is (2-ethyl-1,3-thiazol-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate.
What is the SMILES notation for (2-ethyl-1,3-thiazol-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate?
The canonical SMILES for (2-ethyl-1,3-thiazol-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate is CCc1nc(COC(=O)c2ccc3[nH]c(C)c(C)c3c2)cs1.
What is the InChIKey of (2-ethyl-1,3-thiazol-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate?
The InChIKey is OHMSHOFIUYCSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-4-16-19-13(9-22-16)8-21-17(20)12-5-6-15-14(7-12)10(2)11(3)18-15/h5-7,9,18H,4,8H2,1-3H3.
What are the key properties of (2-ethyl-1,3-thiazol-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate?
(2-ethyl-1,3-thiazol-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate has a molecular weight of 314.41 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-1,3-thiazol-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate is sourced from PubChem (CID 24647822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).