6-(1H-indol-3-ylmethyl)-5-methyl-2-(2-methylpropyl)-4-oxido-1,2-dihydropyrazin-3-one

C18H22N3O2- — CID 19739855

IUPAC6-(1H-indol-3-ylmethyl)-5-methyl-2-(2-methylpropyl)-4-oxido-1,2-dihydropyrazin-3-one
SMILESCC1=C(Cc2c[nH]c3ccccc23)NC(CC(C)C)C(=O)N1[O-]
InChIInChI=1S/C18H22N3O2/c1-11(2)8-17-18(22)21(23)12(3)16(20-17)9-13-10-19-15-7-5-4-6-14(13)15/h4-7,10-11,17,19-20H,8-9H2,1-3H3/q-1
InChIKeyRUGXEROEFNCUSN-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.29
Rot. Bonds4

About 6-(1H-indol-3-ylmethyl)-5-methyl-2-(2-methylpropyl)-4-oxido-1,2-dihydropyrazin-3-one

6-(1H-indol-3-ylmethyl)-5-methyl-2-(2-methylpropyl)-4-oxido-1,2-dihydropyrazin-3-one (PubChem CID 19739855) has the molecular formula C18H22N3O2- and a molecular weight of 312.39 g/mol. Its IUPAC name is 6-(1H-indol-3-ylmethyl)-5-methyl-2-(2-methylpropyl)-4-oxido-1,2-dihydropyrazin-3-one.

Molecular Properties

Compound Name6-(1H-indol-3-ylmethyl)-5-methyl-2-(2-methylpropyl)-4-oxido-1,2-dihydropyrazin-3-one
PubChem CID19739855
Molecular FormulaC18H22N3O2-
Molecular Weight312.39 g/mol
Exact Mass312.17
IUPAC Name6-(1H-indol-3-ylmethyl)-5-methyl-2-(2-methylpropyl)-4-oxido-1,2-dihydropyrazin-3-one
SMILESCC1=C(Cc2c[nH]c3ccccc23)NC(CC(C)C)C(=O)N1[O-]
InChIInChI=1S/C18H22N3O2/c1-11(2)8-17-18(22)21(23)12(3)16(20-17)9-13-10-19-15-7-5-4-6-14(13)15/h4-7,10-11,17,19-20H,8-9H2,1-3H3/q-1
InChIKeyRUGXEROEFNCUSN-UHFFFAOYSA-N
XLogP3.29
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-ethyl-6-(1H-indol-3-ylmethyl)-3-(2-methylpropyl)-4-oxido-1,3-dihydropyrazin-2-one
CID 23179270
(3S,6R,9S,12R,15S,18R,21S,24R)-3-(hydroxymethyl)-9,15,21-tris(1H-indol-3-ylmethyl)-6,12,18-trimethyl-24-(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
CID 100961527
(3S,6R,9S,12R,15S,18R,21S,24R)-1,13-bis(2-aminoethyl)-3,9,15,21-tetrakis(1H-indol-3-ylmethyl)-6,12,18,24-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
CID 177390864
2-[(2S,8S,11S,14R,17S)-17-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-11,14-bis(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide
CID 155923908
3,12-di(butan-2-yl)-27-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-24-propan-2-yl-1,4,10,13,16,22,25,28-octazatetracyclo[28.3.0.06,10.018,22]tritriacontane-2,5,11,14,17,23,26,29-octone
CID 75149070
2-[(2R,5S,8R,11S,14R)-5-[(1R)-1-hydroxyethyl]-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 10699031
(11S)-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-1,6,9,12-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraene-2,13-dione
CID 156641717
(3R,6S,9R,15R,18S,21S)-18-(1-hydroxyethyl)-3-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-6,12,15,21-tetra(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17-hexone
CID 163367525
3-(1H-indol-3-ylmethyl)-6,18-dimethyl-12-(2-methylpropyl)-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 73108939
6-butan-2-yl-18-(1H-indol-3-ylmethyl)-9,12-dimethyl-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
CID 85262850
(3S,6S)-3,6-bis(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 132546652
(3R,6S,12R,15S,21S,24S,27S,30S)-3-benzyl-24-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-27-(2-methylpropyl)-21-propan-2-yl-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontane-2,5,11,14,20,23,26,29-octone
CID 163053118

Frequently Asked Questions

What is the IUPAC name of 6-(1H-indol-3-ylmethyl)-5-methyl-2-(2-methylpropyl)-4-oxido-1,2-dihydropyrazin-3-one?
The IUPAC name of 6-(1H-indol-3-ylmethyl)-5-methyl-2-(2-methylpropyl)-4-oxido-1,2-dihydropyrazin-3-one (CID 19739855) is 6-(1H-indol-3-ylmethyl)-5-methyl-2-(2-methylpropyl)-4-oxido-1,2-dihydropyrazin-3-one.
What is the SMILES notation for 6-(1H-indol-3-ylmethyl)-5-methyl-2-(2-methylpropyl)-4-oxido-1,2-dihydropyrazin-3-one?
The canonical SMILES for 6-(1H-indol-3-ylmethyl)-5-methyl-2-(2-methylpropyl)-4-oxido-1,2-dihydropyrazin-3-one is CC1=C(Cc2c[nH]c3ccccc23)NC(CC(C)C)C(=O)N1[O-].
What is the InChIKey of 6-(1H-indol-3-ylmethyl)-5-methyl-2-(2-methylpropyl)-4-oxido-1,2-dihydropyrazin-3-one?
The InChIKey is RUGXEROEFNCUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N3O2/c1-11(2)8-17-18(22)21(23)12(3)16(20-17)9-13-10-19-15-7-5-4-6-14(13)15/h4-7,10-11,17,19-20H,8-9H2,1-3H3/q-1.
What are the key properties of 6-(1H-indol-3-ylmethyl)-5-methyl-2-(2-methylpropyl)-4-oxido-1,2-dihydropyrazin-3-one?
6-(1H-indol-3-ylmethyl)-5-methyl-2-(2-methylpropyl)-4-oxido-1,2-dihydropyrazin-3-one has a molecular weight of 312.39 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-indol-3-ylmethyl)-5-methyl-2-(2-methylpropyl)-4-oxido-1,2-dihydropyrazin-3-one is sourced from PubChem (CID 19739855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).