methyl 2-[3-[3-cyano-1-ethyl-6-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]acetate

C24H23N5O3 — CID 58039097

About methyl 2-[3-[3-cyano-1-ethyl-6-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]acetate

methyl 2-[3-[3-cyano-1-ethyl-6-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]acetate (PubChem CID 58039097) has the molecular formula C24H23N5O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is methyl 2-[3-[3-cyano-1-ethyl-6-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[3-cyano-1-ethyl-6-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]acetate
• PubChem CID: 58039097
• Molecular Formula: C24H23N5O3
• Molecular Weight: 429.48 g/mol
• Exact Mass: 429.18
• IUPAC Name: methyl 2-[3-[3-cyano-1-ethyl-6-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]acetate
• SMILES: CCn1c(-c2cccc(CC(=O)OC)c2)c(C#N)c2ccc(OCCn3cncn3)cc21
• InChI: InChI=1S/C24H23N5O3/c1-3-29-22-13-19(32-10-9-28-16-26-15-27-28)7-8-20(22)21(14-25)24(29)18-6-4-5-17(11-18)12-23(30)31-2/h4-8,11,13,15-16H,3,9-10,12H2,1-2H3
• InChIKey: DOJFSZLBCYRNPI-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 94.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.48
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[3-cyano-1-ethyl-6-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]acetate?

The IUPAC name of methyl 2-[3-[3-cyano-1-ethyl-6-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]acetate (CID 58039097) is methyl 2-[3-[3-cyano-1-ethyl-6-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]acetate.

What is the SMILES notation for methyl 2-[3-[3-cyano-1-ethyl-6-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]acetate?

The canonical SMILES for methyl 2-[3-[3-cyano-1-ethyl-6-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]acetate is CCn1c(-c2cccc(CC(=O)OC)c2)c(C#N)c2ccc(OCCn3cncn3)cc21.

What is the InChIKey of methyl 2-[3-[3-cyano-1-ethyl-6-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]acetate?

The InChIKey is DOJFSZLBCYRNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3/c1-3-29-22-13-19(32-10-9-28-16-26-15-27-28)7-8-20(22)21(14-25)24(29)18-6-4-5-17(11-18)12-23(30)31-2/h4-8,11,13,15-16H,3,9-10,12H2,1-2H3.

What are the key properties of methyl 2-[3-[3-cyano-1-ethyl-6-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]acetate?

methyl 2-[3-[3-cyano-1-ethyl-6-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]acetate has a molecular weight of 429.48 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[3-cyano-1-ethyl-6-[2-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]acetate is sourced from PubChem (CID 58039097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).