2-amino-N-[2-(1H-indol-3-yl)-1-[4-[[3-[2-(1H-indol-3-yl)ethyl]-4-methoxyphenyl]methyl]-1,2,4-triazol-3-yl]ethyl]-2-methylpropanamide

C34H37N7O2 — CID 135350341

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

2-amino-N-[2-(1H-indol-3-yl)-1-[4-[[3-[2-(1H-indol-3-yl)ethyl]-4-methoxyphenyl]methyl]-1,2,4-triazol-3-yl]ethyl]-2-methylpropanamide (PubChem CID 135350341) has the molecular formula C34H37N7O2 and a molecular weight of 575.72 g/mol. Its IUPAC name is 2-amino-N-[2-(1H-indol-3-yl)-1-[4-[[3-[2-(1H-indol-3-yl)ethyl]-4-methoxyphenyl]methyl]-1,2,4-triazol-3-yl]ethyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-amino-N-[2-(1H-indol-3-yl)-1-[4-[[3-[2-(1H-indol-3-yl)ethyl]-4-methoxyphenyl]methyl]-1,2,4-triazol-3-yl]ethyl]-2-methylpropanamide
• PubChem CID: 135350341
• Molecular Formula: C34H37N7O2
• Molecular Weight: 575.72 g/mol
• Exact Mass: 575.30
• IUPAC Name: 2-amino-N-[2-(1H-indol-3-yl)-1-[4-[[3-[2-(1H-indol-3-yl)ethyl]-4-methoxyphenyl]methyl]-1,2,4-triazol-3-yl]ethyl]-2-methylpropanamide
• SMILES: COc1ccc(Cn2cnnc2C(Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1CCc1c[nH]c2ccccc12
• InChI: InChI=1S/C34H37N7O2/c1-34(2,35)33(42)39-30(17-25-19-37-29-11-7-5-9-27(25)29)32-40-38-21-41(32)20-22-12-15-31(43-3)23(16-22)13-14-24-18-36-28-10-6-4-8-26(24)28/h4-12,15-16,18-19,21,30,36-37H,13-14,17,20,35H2,1-3H3,(H,39,42)
• InChIKey: KFFSEALQAAOWPS-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 126.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.72
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-amino-N-[2-(1H-indol-3-yl)-1-[4-[[3-[2-(1H-indol-3-yl)ethyl]-4-methoxyphenyl]methyl]-1,2,4-triazol-3-yl]ethyl]-2-methylpropanamide (CID 135350341) is 2-amino-N-[2-(1H-indol-3-yl)-1-[4-[[3-[2-(1H-indol-3-yl)ethyl]-4-methoxyphenyl]methyl]-1,2,4-triazol-3-yl]ethyl]-2-methylpropanamide.

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

The canonical SMILES for 2-amino-N-[2-(1H-indol-3-yl)-1-[4-[[3-[2-(1H-indol-3-yl)ethyl]-4-methoxyphenyl]methyl]-1,2,4-triazol-3-yl]ethyl]-2-methylpropanamide is COc1ccc(Cn2cnnc2C(Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1CCc1c[nH]c2ccccc12.

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

The InChIKey is KFFSEALQAAOWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N7O2/c1-34(2,35)33(42)39-30(17-25-19-37-29-11-7-5-9-27(25)29)32-40-38-21-41(32)20-22-12-15-31(43-3)23(16-22)13-14-24-18-36-28-10-6-4-8-26(24)28/h4-12,15-16,18-19,21,30,36-37H,13-14,17,20,35H2,1-3H3,(H,39,42).

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

2-amino-N-[2-(1H-indol-3-yl)-1-[4-[[3-[2-(1H-indol-3-yl)ethyl]-4-methoxyphenyl]methyl]-1,2,4-triazol-3-yl]ethyl]-2-methylpropanamide has a molecular weight of 575.72 g/mol, XLogP of 5.22, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[2-(1H-indol-3-yl)-1-[4-[[3-[2-(1H-indol-3-yl)ethyl]-4-methoxyphenyl]methyl]-1,2,4-triazol-3-yl]ethyl]-2-methylpropanamide is sourced from PubChem (CID 135350341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).