N-[(2S)-3-(1H-indol-3-yl)-1-[(6R)-6-(1H-indol-3-yl)-3-(4-methylphenyl)-5-oxo-4,6-dihydro-1,2,4-triazin-1-yl]-1-oxopropan-2-yl]acetamide

C31H28N6O3 — CID 136802663

About N-[(2S)-3-(1H-indol-3-yl)-1-[(6R)-6-(1H-indol-3-yl)-3-(4-methylphenyl)-5-oxo-4,6-dihydro-1,2,4-triazin-1-yl]-1-oxopropan-2-yl]acetamide

N-[(2S)-3-(1H-indol-3-yl)-1-[(6R)-6-(1H-indol-3-yl)-3-(4-methylphenyl)-5-oxo-4,6-dihydro-1,2,4-triazin-1-yl]-1-oxopropan-2-yl]acetamide (PubChem CID 136802663) has the molecular formula C31H28N6O3 and a molecular weight of 532.60 g/mol. Its IUPAC name is N-[(2S)-3-(1H-indol-3-yl)-1-[(6R)-6-(1H-indol-3-yl)-3-(4-methylphenyl)-5-oxo-4,6-dihydro-1,2,4-triazin-1-yl]-1-oxopropan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(1H-indol-3-yl)-1-[(6R)-6-(1H-indol-3-yl)-3-(4-methylphenyl)-5-oxo-4,6-dihydro-1,2,4-triazin-1-yl]-1-oxopropan-2-yl]acetamide
• PubChem CID: 136802663
• Molecular Formula: C31H28N6O3
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.22
• IUPAC Name: N-[(2S)-3-(1H-indol-3-yl)-1-[(6R)-6-(1H-indol-3-yl)-3-(4-methylphenyl)-5-oxo-4,6-dihydro-1,2,4-triazin-1-yl]-1-oxopropan-2-yl]acetamide
• SMILES: CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1N=C(c2ccc(C)cc2)NC(=O)[C@H]1c1c[nH]c2ccccc12
• InChI: InChI=1S/C31H28N6O3/c1-18-11-13-20(14-12-18)29-35-30(39)28(24-17-33-26-10-6-4-8-23(24)26)37(36-29)31(40)27(34-19(2)38)15-21-16-32-25-9-5-3-7-22(21)25/h3-14,16-17,27-28,32-33H,15H2,1-2H3,(H,34,38)(H,35,36,39)/t27-,28+/m0/s1
• InChIKey: FDOFUBJCOCMLBT-WUFINQPMSA-N
• XLogP: 4.07
• TPSA: 122.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(1H-indol-3-yl)-1-[(6R)-6-(1H-indol-3-yl)-3-(4-methylphenyl)-5-oxo-4,6-dihydro-1,2,4-triazin-1-yl]-1-oxopropan-2-yl]acetamide?

The IUPAC name of N-[(2S)-3-(1H-indol-3-yl)-1-[(6R)-6-(1H-indol-3-yl)-3-(4-methylphenyl)-5-oxo-4,6-dihydro-1,2,4-triazin-1-yl]-1-oxopropan-2-yl]acetamide (CID 136802663) is N-[(2S)-3-(1H-indol-3-yl)-1-[(6R)-6-(1H-indol-3-yl)-3-(4-methylphenyl)-5-oxo-4,6-dihydro-1,2,4-triazin-1-yl]-1-oxopropan-2-yl]acetamide.

What is the SMILES notation for N-[(2S)-3-(1H-indol-3-yl)-1-[(6R)-6-(1H-indol-3-yl)-3-(4-methylphenyl)-5-oxo-4,6-dihydro-1,2,4-triazin-1-yl]-1-oxopropan-2-yl]acetamide?

The canonical SMILES for N-[(2S)-3-(1H-indol-3-yl)-1-[(6R)-6-(1H-indol-3-yl)-3-(4-methylphenyl)-5-oxo-4,6-dihydro-1,2,4-triazin-1-yl]-1-oxopropan-2-yl]acetamide is CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1N=C(c2ccc(C)cc2)NC(=O)[C@H]1c1c[nH]c2ccccc12.

What is the InChIKey of N-[(2S)-3-(1H-indol-3-yl)-1-[(6R)-6-(1H-indol-3-yl)-3-(4-methylphenyl)-5-oxo-4,6-dihydro-1,2,4-triazin-1-yl]-1-oxopropan-2-yl]acetamide?

The InChIKey is FDOFUBJCOCMLBT-WUFINQPMSA-N. The full InChI is InChI=1S/C31H28N6O3/c1-18-11-13-20(14-12-18)29-35-30(39)28(24-17-33-26-10-6-4-8-23(24)26)37(36-29)31(40)27(34-19(2)38)15-21-16-32-25-9-5-3-7-22(21)25/h3-14,16-17,27-28,32-33H,15H2,1-2H3,(H,34,38)(H,35,36,39)/t27-,28+/m0/s1.

What are the key properties of N-[(2S)-3-(1H-indol-3-yl)-1-[(6R)-6-(1H-indol-3-yl)-3-(4-methylphenyl)-5-oxo-4,6-dihydro-1,2,4-triazin-1-yl]-1-oxopropan-2-yl]acetamide?

N-[(2S)-3-(1H-indol-3-yl)-1-[(6R)-6-(1H-indol-3-yl)-3-(4-methylphenyl)-5-oxo-4,6-dihydro-1,2,4-triazin-1-yl]-1-oxopropan-2-yl]acetamide has a molecular weight of 532.60 g/mol, XLogP of 4.07, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(1H-indol-3-yl)-1-[(6R)-6-(1H-indol-3-yl)-3-(4-methylphenyl)-5-oxo-4,6-dihydro-1,2,4-triazin-1-yl]-1-oxopropan-2-yl]acetamide is sourced from PubChem (CID 136802663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).