methyl 2-(7-cyano-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate

C15H9N3O3S — CID 147153796

IUPACmethyl 2-(7-cyano-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(=O)c2c[nH]c3c(C#N)cccc23)n1
InChIInChI=1S/C15H9N3O3S/c1-21-15(20)11-7-22-14(18-11)13(19)10-6-17-12-8(5-16)3-2-4-9(10)12/h2-4,6-7,17H,1H3
InChIKeyBUMNRIZLQDBMER-UHFFFAOYSA-N
MW311.32 g/mol
LogP2.51
Rot. Bonds3

About methyl 2-(7-cyano-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate

methyl 2-(7-cyano-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate (PubChem CID 147153796) has the molecular formula C15H9N3O3S and a molecular weight of 311.32 g/mol. Its IUPAC name is methyl 2-(7-cyano-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(7-cyano-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate
PubChem CID147153796
Molecular FormulaC15H9N3O3S
Molecular Weight311.32 g/mol
Exact Mass311.04
IUPAC Namemethyl 2-(7-cyano-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(=O)c2c[nH]c3c(C#N)cccc23)n1
InChIInChI=1S/C15H9N3O3S/c1-21-15(20)11-7-22-14(18-11)13(19)10-6-17-12-8(5-16)3-2-4-9(10)12/h2-4,6-7,17H,1H3
InChIKeyBUMNRIZLQDBMER-UHFFFAOYSA-N
XLogP2.51
TPSA95.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(6-methoxy-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate
CID 156515469
3-(2-methylpropanoyl)-1H-indole-7-carbonitrile
CID 83885759
methyl 2-[6-[hydroxy(iodosyl)amino]-1H-indole-3-carbonyl]-1,3-thiazole-4-carboxylate
CID 156795876
6-(7-chloro-1H-indole-3-carbonyl)pyridine-2-carbonitrile
CID 178155299
4-methoxycarbonyl-1,3-thiazole-2-carboxylic acid
CID 84770279
8-cyano-4-oxo-1H-quinoline-3-carbohydrazide
CID 53264499
methyl 2-[(Z)-C-(1H-indol-3-yl)-N-(methanesulfonamido)carbonimidoyl]-1,3-thiazole-4-carboxylate
CID 139497197
3-butanoyl-4-oxo-1H-quinoline-8-carbonitrile
CID 164662856
1H-indol-3-yl-(4-methyl-1,3-thiazol-2-yl)methanone
CID 146238804
methyl 2-naphthalen-1-yl-1,3-thiazole-4-carboxylate
CID 113306366
methyl 5-ethyl-2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate
CID 159987848
methyl 7-nitro-1H-indole-3-carboxylate
CID 11413351

Frequently Asked Questions

What is the IUPAC name of methyl 2-(7-cyano-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(7-cyano-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate (CID 147153796) is methyl 2-(7-cyano-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(7-cyano-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(7-cyano-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate is COC(=O)c1csc(C(=O)c2c[nH]c3c(C#N)cccc23)n1.
What is the InChIKey of methyl 2-(7-cyano-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate?
The InChIKey is BUMNRIZLQDBMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O3S/c1-21-15(20)11-7-22-14(18-11)13(19)10-6-17-12-8(5-16)3-2-4-9(10)12/h2-4,6-7,17H,1H3.
What are the key properties of methyl 2-(7-cyano-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate?
methyl 2-(7-cyano-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate has a molecular weight of 311.32 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7-cyano-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 147153796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).