2-amino-N-[2-[4-[(2,4-dimethoxyphenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide

C35H39N7O3 — CID 135350276

About 2-amino-N-[2-[4-[(2,4-dimethoxyphenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide

2-amino-N-[2-[4-[(2,4-dimethoxyphenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide (PubChem CID 135350276) has the molecular formula C35H39N7O3 and a molecular weight of 605.74 g/mol. Its IUPAC name is 2-amino-N-[2-[4-[(2,4-dimethoxyphenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-amino-N-[2-[4-[(2,4-dimethoxyphenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide
• PubChem CID: 135350276
• Molecular Formula: C35H39N7O3
• Molecular Weight: 605.74 g/mol
• Exact Mass: 605.31
• IUPAC Name: 2-amino-N-[2-[4-[(2,4-dimethoxyphenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide
• SMILES: COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2C(CNC(=O)C(C)(C)N)c2c[nH]c3ccccc23)c(OC)c1
• InChI: InChI=1S/C35H39N7O3/c1-35(2,36)34(43)39-20-28(27-19-38-30-12-8-6-10-26(27)30)33-41-40-32(16-14-22-18-37-29-11-7-5-9-25(22)29)42(33)21-23-13-15-24(44-3)17-31(23)45-4/h5-13,15,17-19,28,37-38H,14,16,20-21,36H2,1-4H3,(H,39,43)
• InChIKey: YCXHGLLRMPLQFP-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 135.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.74
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-amino-N-[2-[4-[(2,4-dimethoxyphenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide (CID 135350276) is 2-amino-N-[2-[4-[(2,4-dimethoxyphenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide.

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

The canonical SMILES for 2-amino-N-[2-[4-[(2,4-dimethoxyphenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide is COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2C(CNC(=O)C(C)(C)N)c2c[nH]c3ccccc23)c(OC)c1.

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

The InChIKey is YCXHGLLRMPLQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N7O3/c1-35(2,36)34(43)39-20-28(27-19-38-30-12-8-6-10-26(27)30)33-41-40-32(16-14-22-18-37-29-11-7-5-9-25(22)29)42(33)21-23-13-15-24(44-3)17-31(23)45-4/h5-13,15,17-19,28,37-38H,14,16,20-21,36H2,1-4H3,(H,39,43).

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

2-amino-N-[2-[4-[(2,4-dimethoxyphenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide has a molecular weight of 605.74 g/mol, XLogP of 5.08, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[2-[4-[(2,4-dimethoxyphenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide is sourced from PubChem (CID 135350276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).