3-[(1R)-1-[4-(2,4-dimethoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrazine-2-carboxamide

C33H31N7O3 — CID 69140835

About 3-[(1R)-1-[4-(2,4-dimethoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrazine-2-carboxamide

3-[(1R)-1-[4-(2,4-dimethoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrazine-2-carboxamide (PubChem CID 69140835) has the molecular formula C33H31N7O3 and a molecular weight of 573.66 g/mol. Its IUPAC name is 3-[(1R)-1-[4-(2,4-dimethoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[(1R)-1-[4-(2,4-dimethoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrazine-2-carboxamide
• PubChem CID: 69140835
• Molecular Formula: C33H31N7O3
• Molecular Weight: 573.66 g/mol
• Exact Mass: 573.25
• IUPAC Name: 3-[(1R)-1-[4-(2,4-dimethoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrazine-2-carboxamide
• SMILES: COc1ccc(-n2c(CCc3ccccc3)nnc2[C@H](Cc2c[nH]c3ccccc23)c2nccnc2C(N)=O)c(OC)c1
• InChI: InChI=1S/C33H31N7O3/c1-42-23-13-14-27(28(19-23)43-2)40-29(15-12-21-8-4-3-5-9-21)38-39-33(40)25(30-31(32(34)41)36-17-16-35-30)18-22-20-37-26-11-7-6-10-24(22)26/h3-11,13-14,16-17,19-20,25,37H,12,15,18H2,1-2H3,(H2,34,41)/t25-/m1/s1
• InChIKey: LPQXGXRBGXCYGI-RUZDIDTESA-N
• XLogP: 4.81
• TPSA: 133.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.66
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[4-(2,4-dimethoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrazine-2-carboxamide?

The IUPAC name of 3-[(1R)-1-[4-(2,4-dimethoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrazine-2-carboxamide (CID 69140835) is 3-[(1R)-1-[4-(2,4-dimethoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-[(1R)-1-[4-(2,4-dimethoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrazine-2-carboxamide?

The canonical SMILES for 3-[(1R)-1-[4-(2,4-dimethoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrazine-2-carboxamide is COc1ccc(-n2c(CCc3ccccc3)nnc2[C@H](Cc2c[nH]c3ccccc23)c2nccnc2C(N)=O)c(OC)c1.

What is the InChIKey of 3-[(1R)-1-[4-(2,4-dimethoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrazine-2-carboxamide?

The InChIKey is LPQXGXRBGXCYGI-RUZDIDTESA-N. The full InChI is InChI=1S/C33H31N7O3/c1-42-23-13-14-27(28(19-23)43-2)40-29(15-12-21-8-4-3-5-9-21)38-39-33(40)25(30-31(32(34)41)36-17-16-35-30)18-22-20-37-26-11-7-6-10-24(22)26/h3-11,13-14,16-17,19-20,25,37H,12,15,18H2,1-2H3,(H2,34,41)/t25-/m1/s1.

What are the key properties of 3-[(1R)-1-[4-(2,4-dimethoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrazine-2-carboxamide?

3-[(1R)-1-[4-(2,4-dimethoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrazine-2-carboxamide has a molecular weight of 573.66 g/mol, XLogP of 4.81, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-[4-(2,4-dimethoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 69140835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).