(3R)-3-[[2-(1,3-benzodioxol-5-ylmethyl)-1H-indol-3-yl]methyl]-1,4-dimethylpiperazine-2,5-dione

C23H23N3O4 — CID 163717279

IUPAC(3R)-3-[[2-(1,3-benzodioxol-5-ylmethyl)-1H-indol-3-yl]methyl]-1,4-dimethylpiperazine-2,5-dione
SMILESCN1CC(=O)N(C)[C@H](Cc2c(Cc3ccc4c(c3)OCO4)[nH]c3ccccc23)C1=O
InChIInChI=1S/C23H23N3O4/c1-25-12-22(27)26(2)19(23(25)28)11-16-15-5-3-4-6-17(15)24-18(16)9-14-7-8-20-21(10-14)30-13-29-20/h3-8,10,19,24H,9,11-13H2,1-2H3/t19-/m1/s1
InChIKeyKOLOWYKJKRXKHX-LJQANCHMSA-N
MW405.45 g/mol
LogP2.33
Rot. Bonds4

About (3R)-3-[[2-(1,3-benzodioxol-5-ylmethyl)-1H-indol-3-yl]methyl]-1,4-dimethylpiperazine-2,5-dione

(3R)-3-[[2-(1,3-benzodioxol-5-ylmethyl)-1H-indol-3-yl]methyl]-1,4-dimethylpiperazine-2,5-dione (PubChem CID 163717279) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is (3R)-3-[[2-(1,3-benzodioxol-5-ylmethyl)-1H-indol-3-yl]methyl]-1,4-dimethylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[[2-(1,3-benzodioxol-5-ylmethyl)-1H-indol-3-yl]methyl]-1,4-dimethylpiperazine-2,5-dione
PubChem CID163717279
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name(3R)-3-[[2-(1,3-benzodioxol-5-ylmethyl)-1H-indol-3-yl]methyl]-1,4-dimethylpiperazine-2,5-dione
SMILESCN1CC(=O)N(C)[C@H](Cc2c(Cc3ccc4c(c3)OCO4)[nH]c3ccccc23)C1=O
InChIInChI=1S/C23H23N3O4/c1-25-12-22(27)26(2)19(23(25)28)11-16-15-5-3-4-6-17(15)24-18(16)9-14-7-8-20-21(10-14)30-13-29-20/h3-8,10,19,24H,9,11-13H2,1-2H3/t19-/m1/s1
InChIKeyKOLOWYKJKRXKHX-LJQANCHMSA-N
XLogP2.33
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(1,3-benzodioxol-5-ylmethyl)-1H-indol-3-yl]methyl]-1-methylpiperazine-2,5-dione
CID 23590409
(3R)-3-[[2-(1,3-benzodioxole-5-carbonyl)-1H-indol-3-yl]methyl]-1-methylpiperazine-2,5-dione
CID 45109887
(2R,9R)-2-(1,3-benzodioxol-5-yl)-2,6-dimethyl-3,6,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene-4,7-dione
CID 142191139
4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 3806323
2-[6-(1,3-benzodioxol-5-yl)hexyl]-1H-quinolin-4-one
CID 10450485
magnesium;(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 56598300
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;bis((E)-but-2-enedioic acid)
CID 53475708
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 3541728
(5R)-5-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1,3-thiazolidine-2,4-dione
CID 6558130
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1H-indole-2-carboxamide
CID 110851797
2-(1,3-benzodioxol-5-yl)-6-methyl-3-oxido-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-3-ium-4,7-dione
CID 169451574
(2R,8S)-2-(1,3-benzodioxol-5-yl)-8-ethenyl-6-methyl-3,6,17-triazatricyclo[8.7.0.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 145012127

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-(1,3-benzodioxol-5-ylmethyl)-1H-indol-3-yl]methyl]-1,4-dimethylpiperazine-2,5-dione?
The IUPAC name of (3R)-3-[[2-(1,3-benzodioxol-5-ylmethyl)-1H-indol-3-yl]methyl]-1,4-dimethylpiperazine-2,5-dione (CID 163717279) is (3R)-3-[[2-(1,3-benzodioxol-5-ylmethyl)-1H-indol-3-yl]methyl]-1,4-dimethylpiperazine-2,5-dione.
What is the SMILES notation for (3R)-3-[[2-(1,3-benzodioxol-5-ylmethyl)-1H-indol-3-yl]methyl]-1,4-dimethylpiperazine-2,5-dione?
The canonical SMILES for (3R)-3-[[2-(1,3-benzodioxol-5-ylmethyl)-1H-indol-3-yl]methyl]-1,4-dimethylpiperazine-2,5-dione is CN1CC(=O)N(C)[C@H](Cc2c(Cc3ccc4c(c3)OCO4)[nH]c3ccccc23)C1=O.
What is the InChIKey of (3R)-3-[[2-(1,3-benzodioxol-5-ylmethyl)-1H-indol-3-yl]methyl]-1,4-dimethylpiperazine-2,5-dione?
The InChIKey is KOLOWYKJKRXKHX-LJQANCHMSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-25-12-22(27)26(2)19(23(25)28)11-16-15-5-3-4-6-17(15)24-18(16)9-14-7-8-20-21(10-14)30-13-29-20/h3-8,10,19,24H,9,11-13H2,1-2H3/t19-/m1/s1.
What are the key properties of (3R)-3-[[2-(1,3-benzodioxol-5-ylmethyl)-1H-indol-3-yl]methyl]-1,4-dimethylpiperazine-2,5-dione?
(3R)-3-[[2-(1,3-benzodioxol-5-ylmethyl)-1H-indol-3-yl]methyl]-1,4-dimethylpiperazine-2,5-dione has a molecular weight of 405.45 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-(1,3-benzodioxol-5-ylmethyl)-1H-indol-3-yl]methyl]-1,4-dimethylpiperazine-2,5-dione is sourced from PubChem (CID 163717279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).