ethyl 5-methyl-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylate;ethyl 6-methyl-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylate

C32H32N4O4S2 — CID 123724710

About ethyl 5-methyl-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylate;ethyl 6-methyl-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylate

ethyl 5-methyl-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylate;ethyl 6-methyl-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylate (PubChem CID 123724710) has the molecular formula C32H32N4O4S2 and a molecular weight of 600.77 g/mol. Its IUPAC name is ethyl 5-methyl-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylate;ethyl 6-methyl-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-methyl-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylate;ethyl 6-methyl-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylate
• PubChem CID: 123724710
• Molecular Formula: C32H32N4O4S2
• Molecular Weight: 600.77 g/mol
• Exact Mass: 600.19
• IUPAC Name: ethyl 5-methyl-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylate;ethyl 6-methyl-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylate
• SMILES: CCOC(=O)c1cc2cc(C)ccc2n1Cc1nccs1.CCOC(=O)c1cc2ccc(C)cc2n1Cc1nccs1
• InChI: InChI=1S/2C16H16N2O2S/c1-3-20-16(19)14-9-12-8-11(2)4-5-13(12)18(14)10-15-17-6-7-21-15;1-3-20-16(19)14-9-12-5-4-11(2)8-13(12)18(14)10-15-17-6-7-21-15/h2*4-9H,3,10H2,1-2H3
• InChIKey: CLIBMDNJFWFYNT-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 88.24 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.77
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylate;ethyl 6-methyl-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylate?

The IUPAC name of ethyl 5-methyl-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylate;ethyl 6-methyl-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylate (CID 123724710) is ethyl 5-methyl-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylate;ethyl 6-methyl-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylate.

What is the SMILES notation for ethyl 5-methyl-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylate;ethyl 6-methyl-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylate?

The canonical SMILES for ethyl 5-methyl-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylate;ethyl 6-methyl-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylate is CCOC(=O)c1cc2cc(C)ccc2n1Cc1nccs1.CCOC(=O)c1cc2ccc(C)cc2n1Cc1nccs1.

What is the InChIKey of ethyl 5-methyl-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylate;ethyl 6-methyl-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylate?

The InChIKey is CLIBMDNJFWFYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H16N2O2S/c1-3-20-16(19)14-9-12-8-11(2)4-5-13(12)18(14)10-15-17-6-7-21-15;1-3-20-16(19)14-9-12-5-4-11(2)8-13(12)18(14)10-15-17-6-7-21-15/h2*4-9H,3,10H2,1-2H3.

What are the key properties of ethyl 5-methyl-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylate;ethyl 6-methyl-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylate?

ethyl 5-methyl-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylate;ethyl 6-methyl-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylate has a molecular weight of 600.77 g/mol, XLogP of 7.26, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-methyl-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylate;ethyl 6-methyl-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylate is sourced from PubChem (CID 123724710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).