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

C14H12ClN3O2S — CID 33002914

IUPAC(5-chlorothiadiazol-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
SMILESCc1[nH]c2ccc(C(=O)OCc3nnsc3Cl)cc2c1C
InChIInChI=1S/C14H12ClN3O2S/c1-7-8(2)16-11-4-3-9(5-10(7)11)14(19)20-6-12-13(15)21-18-17-12/h3-5,16H,6H2,1-2H3
InChIKeyJTFWNKORZTVJIU-UHFFFAOYSA-N
MW321.79 g/mol
LogP3.65
Rot. Bonds3

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

(5-chlorothiadiazol-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate (PubChem CID 33002914) has the molecular formula C14H12ClN3O2S and a molecular weight of 321.79 g/mol. Its IUPAC name is (5-chlorothiadiazol-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate.

Molecular Properties

Compound Name(5-chlorothiadiazol-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
PubChem CID33002914
Molecular FormulaC14H12ClN3O2S
Molecular Weight321.79 g/mol
Exact Mass321.03
IUPAC Name(5-chlorothiadiazol-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
SMILESCc1[nH]c2ccc(C(=O)OCc3nnsc3Cl)cc2c1C
InChIInChI=1S/C14H12ClN3O2S/c1-7-8(2)16-11-4-3-9(5-10(7)11)14(19)20-6-12-13(15)21-18-17-12/h3-5,16H,6H2,1-2H3
InChIKeyJTFWNKORZTVJIU-UHFFFAOYSA-N
XLogP3.65
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 18104064
benzyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 50888023
(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 18130420
(2-methoxy-2-oxoethyl) 2,3-dimethyl-1H-indole-5-carboxylate
CID 18099294
(2-ethyl-1,3-thiazol-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 24647822
methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 11344717
(5-chlorothiadiazol-4-yl)methyl 3-methoxy-4-propan-2-yloxybenzoate
CID 46618378
[2-(dimethylamino)-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 18080215
1,3-benzothiazol-2-ylmethyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 4855947
(5-methoxy-4-oxopyran-2-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 71920587
(7-hydroxy-2-oxochromen-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 9291512
[2-(3-chloroanilino)-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 41120769

Frequently Asked Questions

What is the IUPAC name of (5-chlorothiadiazol-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate?
The IUPAC name of (5-chlorothiadiazol-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate (CID 33002914) is (5-chlorothiadiazol-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate.
What is the SMILES notation for (5-chlorothiadiazol-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate?
The canonical SMILES for (5-chlorothiadiazol-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate is Cc1[nH]c2ccc(C(=O)OCc3nnsc3Cl)cc2c1C.
What is the InChIKey of (5-chlorothiadiazol-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate?
The InChIKey is JTFWNKORZTVJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2S/c1-7-8(2)16-11-4-3-9(5-10(7)11)14(19)20-6-12-13(15)21-18-17-12/h3-5,16H,6H2,1-2H3.
What are the key properties of (5-chlorothiadiazol-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate?
(5-chlorothiadiazol-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate has a molecular weight of 321.79 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiadiazol-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate is sourced from PubChem (CID 33002914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).