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

C28H25N5O3 — CID 136802658

IUPACN-[(2S)-1-[(6R)-6-(1H-indol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazin-1-yl]-1-oxo-3-phenylpropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1N=C(c2ccccc2)NC(=O)[C@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C28H25N5O3/c1-18(34)30-24(16-19-10-4-2-5-11-19)28(36)33-25(22-17-29-23-15-9-8-14-21(22)23)27(35)31-26(32-33)20-12-6-3-7-13-20/h2-15,17,24-25,29H,16H2,1H3,(H,30,34)(H,31,32,35)/t24-,25+/m0/s1
InChIKeyJJHQMBOCFDIYDY-LOSJGSFVSA-N
MW479.54 g/mol
LogP3.28
Rot. Bonds6

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

N-[(2S)-1-[(6R)-6-(1H-indol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazin-1-yl]-1-oxo-3-phenylpropan-2-yl]acetamide (PubChem CID 136802658) has the molecular formula C28H25N5O3 and a molecular weight of 479.54 g/mol. Its IUPAC name is N-[(2S)-1-[(6R)-6-(1H-indol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazin-1-yl]-1-oxo-3-phenylpropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[(6R)-6-(1H-indol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazin-1-yl]-1-oxo-3-phenylpropan-2-yl]acetamide
PubChem CID136802658
Molecular FormulaC28H25N5O3
Molecular Weight479.54 g/mol
Exact Mass479.20
IUPAC NameN-[(2S)-1-[(6R)-6-(1H-indol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazin-1-yl]-1-oxo-3-phenylpropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1N=C(c2ccccc2)NC(=O)[C@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C28H25N5O3/c1-18(34)30-24(16-19-10-4-2-5-11-19)28(36)33-25(22-17-29-23-15-9-8-14-21(22)23)27(35)31-26(32-33)20-12-6-3-7-13-20/h2-15,17,24-25,29H,16H2,1H3,(H,30,34)(H,31,32,35)/t24-,25+/m0/s1
InChIKeyJJHQMBOCFDIYDY-LOSJGSFVSA-N
XLogP3.28
TPSA106.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-1-[(6R)-6-(1H-indol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazin-1-yl]-1-oxo-3-phenylpropan-2-yl]acetamide with MolForge

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Related Compounds

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
(6R)-6-(1H-indol-3-yl)-1-(2-methylpropanoyl)-3-phenyl-4,6-dihydro-1,2,4-triazin-5-one
CID 135737691
benzyl N-[(2S)-1-[(6S)-6-(1H-indol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 136802675
N-[(2R)-4-methyl-1-[(6S)-6-(2-methyl-1H-indol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazin-1-yl]-1-oxopentan-2-yl]benzamide
CID 136802682
(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanamide
CID 15923665
2-acetamido-3-(1H-indol-3-yl)-N-phenylpropanamide
CID 46449928
2-acetamido-N-benzyl-3-(1H-indol-3-yl)-N-methylpropanamide
CID 10736544
N-[3-(1H-indol-3-yl)-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl]acetamide
CID 55981658
2-[(2S)-4-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]morpholin-2-yl]acetic acid
CID 125120058
[2-(benzylcarbamoylamino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55927880
(2S)-2-acetamido-3-methyl-N-[(1S)-1-(5-oxo-2-phenyl-1,4-dihydroimidazol-4-yl)-2-phenylethyl]butanamide
CID 53343745
2-(1H-indol-3-yl)-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)acetamide
CID 47090271

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(6R)-6-(1H-indol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazin-1-yl]-1-oxo-3-phenylpropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[(6R)-6-(1H-indol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazin-1-yl]-1-oxo-3-phenylpropan-2-yl]acetamide (CID 136802658) is N-[(2S)-1-[(6R)-6-(1H-indol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazin-1-yl]-1-oxo-3-phenylpropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[(6R)-6-(1H-indol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazin-1-yl]-1-oxo-3-phenylpropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[(6R)-6-(1H-indol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazin-1-yl]-1-oxo-3-phenylpropan-2-yl]acetamide is CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1N=C(c2ccccc2)NC(=O)[C@H]1c1c[nH]c2ccccc12.
What is the InChIKey of N-[(2S)-1-[(6R)-6-(1H-indol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazin-1-yl]-1-oxo-3-phenylpropan-2-yl]acetamide?
The InChIKey is JJHQMBOCFDIYDY-LOSJGSFVSA-N. The full InChI is InChI=1S/C28H25N5O3/c1-18(34)30-24(16-19-10-4-2-5-11-19)28(36)33-25(22-17-29-23-15-9-8-14-21(22)23)27(35)31-26(32-33)20-12-6-3-7-13-20/h2-15,17,24-25,29H,16H2,1H3,(H,30,34)(H,31,32,35)/t24-,25+/m0/s1.
What are the key properties of N-[(2S)-1-[(6R)-6-(1H-indol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazin-1-yl]-1-oxo-3-phenylpropan-2-yl]acetamide?
N-[(2S)-1-[(6R)-6-(1H-indol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazin-1-yl]-1-oxo-3-phenylpropan-2-yl]acetamide has a molecular weight of 479.54 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(6R)-6-(1H-indol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazin-1-yl]-1-oxo-3-phenylpropan-2-yl]acetamide is sourced from PubChem (CID 136802658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).