ethyl 5-[[3-cyano-4-(4-methylanilino)-2-pyridinyl]oxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate

C32H28N4O3 — CID 14894142

About ethyl 5-[[3-cyano-4-(4-methylanilino)-2-pyridinyl]oxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate

ethyl 5-[[3-cyano-4-(4-methylanilino)-2-pyridinyl]oxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate (PubChem CID 14894142) has the molecular formula C32H28N4O3 and a molecular weight of 516.60 g/mol. Its IUPAC name is ethyl 5-[[3-cyano-4-(4-methylanilino)-2-pyridinyl]oxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[[3-cyano-4-(4-methylanilino)-2-pyridinyl]oxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
• PubChem CID: 14894142
• Molecular Formula: C32H28N4O3
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.22
• IUPAC Name: ethyl 5-[[3-cyano-4-(4-methylanilino)-2-pyridinyl]oxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
• SMILES: CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(Oc3nccc(Nc4ccc(C)cc4)c3C#N)cc12
• InChI: InChI=1S/C32H28N4O3/c1-5-38-32(37)30-22(4)36(24-12-8-21(3)9-13-24)29-15-14-25(18-26(29)30)39-31-27(19-33)28(16-17-34-31)35-23-10-6-20(2)7-11-23/h6-18H,5H2,1-4H3,(H,34,35)
• InChIKey: JKTBSKSYTMJYBV-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 89.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[3-cyano-4-(4-methylanilino)-2-pyridinyl]oxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate?

The IUPAC name of ethyl 5-[[3-cyano-4-(4-methylanilino)-2-pyridinyl]oxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate (CID 14894142) is ethyl 5-[[3-cyano-4-(4-methylanilino)-2-pyridinyl]oxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate.

What is the SMILES notation for ethyl 5-[[3-cyano-4-(4-methylanilino)-2-pyridinyl]oxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate?

The canonical SMILES for ethyl 5-[[3-cyano-4-(4-methylanilino)-2-pyridinyl]oxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate is CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(Oc3nccc(Nc4ccc(C)cc4)c3C#N)cc12.

What is the InChIKey of ethyl 5-[[3-cyano-4-(4-methylanilino)-2-pyridinyl]oxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate?

The InChIKey is JKTBSKSYTMJYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O3/c1-5-38-32(37)30-22(4)36(24-12-8-21(3)9-13-24)29-15-14-25(18-26(29)30)39-31-27(19-33)28(16-17-34-31)35-23-10-6-20(2)7-11-23/h6-18H,5H2,1-4H3,(H,34,35).

What are the key properties of ethyl 5-[[3-cyano-4-(4-methylanilino)-2-pyridinyl]oxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate?

ethyl 5-[[3-cyano-4-(4-methylanilino)-2-pyridinyl]oxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate has a molecular weight of 516.60 g/mol, XLogP of 7.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[[3-cyano-4-(4-methylanilino)-2-pyridinyl]oxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate is sourced from PubChem (CID 14894142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).