N'-[(1R)-1-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]ethane-1,2-diamine

C31H36N6O2 — CID 23648236

About N'-[(1R)-1-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]ethane-1,2-diamine

N'-[(1R)-1-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]ethane-1,2-diamine (PubChem CID 23648236) has the molecular formula C31H36N6O2 and a molecular weight of 524.67 g/mol. Its IUPAC name is N'-[(1R)-1-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]ethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[(1R)-1-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]ethane-1,2-diamine
• PubChem CID: 23648236
• Molecular Formula: C31H36N6O2
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.29
• IUPAC Name: N'-[(1R)-1-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]ethane-1,2-diamine
• SMILES: COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NCCN)c(OC)c1
• InChI: InChI=1S/C31H36N6O2/c1-38-25-14-13-23(29(19-25)39-2)21-37-30(15-12-22-8-4-3-5-9-22)35-36-31(37)28(33-17-16-32)18-24-20-34-27-11-7-6-10-26(24)27/h3-11,13-14,19-20,28,33-34H,12,15-18,21,32H2,1-2H3/t28-/m1/s1
• InChIKey: RWMLTVKEJBMKMC-MUUNZHRXSA-N
• XLogP: 4.44
• TPSA: 103.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N'-[(1R)-1-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]ethane-1,2-diamine?

The IUPAC name of N'-[(1R)-1-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]ethane-1,2-diamine (CID 23648236) is N'-[(1R)-1-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]ethane-1,2-diamine.

What is the SMILES notation for N'-[(1R)-1-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]ethane-1,2-diamine?

The canonical SMILES for N'-[(1R)-1-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]ethane-1,2-diamine is COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NCCN)c(OC)c1.

What is the InChIKey of N'-[(1R)-1-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]ethane-1,2-diamine?

The InChIKey is RWMLTVKEJBMKMC-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H36N6O2/c1-38-25-14-13-23(29(19-25)39-2)21-37-30(15-12-22-8-4-3-5-9-22)35-36-31(37)28(33-17-16-32)18-24-20-34-27-11-7-6-10-26(24)27/h3-11,13-14,19-20,28,33-34H,12,15-18,21,32H2,1-2H3/t28-/m1/s1.

What are the key properties of N'-[(1R)-1-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]ethane-1,2-diamine?

N'-[(1R)-1-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]ethane-1,2-diamine has a molecular weight of 524.67 g/mol, XLogP of 4.44, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(1R)-1-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]ethane-1,2-diamine is sourced from PubChem (CID 23648236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).