2-amino-N-[(1R)-2-(3H-inden-1-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]acetamide

C33H34N6O2 — CID 59636795

About 2-amino-N-[(1R)-2-(3H-inden-1-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]acetamide

2-amino-N-[(1R)-2-(3H-inden-1-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]acetamide (PubChem CID 59636795) has the molecular formula C33H34N6O2 and a molecular weight of 546.68 g/mol. Its IUPAC name is 2-amino-N-[(1R)-2-(3H-inden-1-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1R)-2-(3H-inden-1-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]acetamide
• PubChem CID: 59636795
• Molecular Formula: C33H34N6O2
• Molecular Weight: 546.68 g/mol
• Exact Mass: 546.27
• IUPAC Name: 2-amino-N-[(1R)-2-(3H-inden-1-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]acetamide
• SMILES: COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](CC2=CCc3ccccc32)NC(=O)CN)cc1
• InChI: InChI=1S/C33H34N6O2/c1-41-26-15-10-22(11-16-26)21-39-31(17-14-25-20-35-29-9-5-4-8-28(25)29)37-38-33(39)30(36-32(40)19-34)18-24-13-12-23-6-2-3-7-27(23)24/h2-11,13,15-16,20,30,35H,12,14,17-19,21,34H2,1H3,(H,36,40)/t30-/m1/s1
• InChIKey: ALOISFVJSIRFHU-SSEXGKCCSA-N
• XLogP: 4.75
• TPSA: 110.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.68
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1R)-2-(3H-inden-1-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]acetamide?

The IUPAC name of 2-amino-N-[(1R)-2-(3H-inden-1-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]acetamide (CID 59636795) is 2-amino-N-[(1R)-2-(3H-inden-1-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]acetamide.

What is the SMILES notation for 2-amino-N-[(1R)-2-(3H-inden-1-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]acetamide?

The canonical SMILES for 2-amino-N-[(1R)-2-(3H-inden-1-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]acetamide is COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](CC2=CCc3ccccc32)NC(=O)CN)cc1.

What is the InChIKey of 2-amino-N-[(1R)-2-(3H-inden-1-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]acetamide?

The InChIKey is ALOISFVJSIRFHU-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H34N6O2/c1-41-26-15-10-22(11-16-26)21-39-31(17-14-25-20-35-29-9-5-4-8-28(25)29)37-38-33(39)30(36-32(40)19-34)18-24-13-12-23-6-2-3-7-27(23)24/h2-11,13,15-16,20,30,35H,12,14,17-19,21,34H2,1H3,(H,36,40)/t30-/m1/s1.

What are the key properties of 2-amino-N-[(1R)-2-(3H-inden-1-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]acetamide?

2-amino-N-[(1R)-2-(3H-inden-1-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]acetamide has a molecular weight of 546.68 g/mol, XLogP of 4.75, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1R)-2-(3H-inden-1-yl)-1-[5-[2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]acetamide is sourced from PubChem (CID 59636795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).