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

C22H21N3O4 — CID 23590409

IUPAC3-[[2-(1,3-benzodioxol-5-ylmethyl)-1H-indol-3-yl]methyl]-1-methylpiperazine-2,5-dione
SMILESCN1CC(=O)NC(Cc2c(Cc3ccc4c(c3)OCO4)[nH]c3ccccc23)C1=O
InChIInChI=1S/C22H21N3O4/c1-25-11-21(26)24-18(22(25)27)10-15-14-4-2-3-5-16(14)23-17(15)8-13-6-7-19-20(9-13)29-12-28-19/h2-7,9,18,23H,8,10-12H2,1H3,(H,24,26)
InChIKeyHFTACSBWNUZQPM-UHFFFAOYSA-N
MW391.43 g/mol
LogP1.99
Rot. Bonds4

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

3-[[2-(1,3-benzodioxol-5-ylmethyl)-1H-indol-3-yl]methyl]-1-methylpiperazine-2,5-dione (PubChem CID 23590409) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 3-[[2-(1,3-benzodioxol-5-ylmethyl)-1H-indol-3-yl]methyl]-1-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name3-[[2-(1,3-benzodioxol-5-ylmethyl)-1H-indol-3-yl]methyl]-1-methylpiperazine-2,5-dione
PubChem CID23590409
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name3-[[2-(1,3-benzodioxol-5-ylmethyl)-1H-indol-3-yl]methyl]-1-methylpiperazine-2,5-dione
SMILESCN1CC(=O)NC(Cc2c(Cc3ccc4c(c3)OCO4)[nH]c3ccccc23)C1=O
InChIInChI=1S/C22H21N3O4/c1-25-11-21(26)24-18(22(25)27)10-15-14-4-2-3-5-16(14)23-17(15)8-13-6-7-19-20(9-13)29-12-28-19/h2-7,9,18,23H,8,10-12H2,1H3,(H,24,26)
InChIKeyHFTACSBWNUZQPM-UHFFFAOYSA-N
XLogP1.99
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[2-(1,3-benzodioxol-5-ylmethyl)-1H-indol-3-yl]methyl]-1-methylpiperazine-2,5-dione with MolForge

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Related Compounds

(3R)-3-[[2-(1,3-benzodioxol-5-ylmethyl)-1H-indol-3-yl]methyl]-1,4-dimethylpiperazine-2,5-dione
CID 163717279
(3R)-3-[[2-(1,3-benzodioxole-5-carbonyl)-1H-indol-3-yl]methyl]-1-methylpiperazine-2,5-dione
CID 45109887
(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
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
1-(1,3-benzodioxol-5-yl)-3-ethylpiperazine-2,5-dione
CID 64959422
(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
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
2-(1,3-benzodioxol-5-ylmethyl)indene-1,3-dione
CID 171384168

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,3-benzodioxol-5-ylmethyl)-1H-indol-3-yl]methyl]-1-methylpiperazine-2,5-dione?
The IUPAC name of 3-[[2-(1,3-benzodioxol-5-ylmethyl)-1H-indol-3-yl]methyl]-1-methylpiperazine-2,5-dione (CID 23590409) is 3-[[2-(1,3-benzodioxol-5-ylmethyl)-1H-indol-3-yl]methyl]-1-methylpiperazine-2,5-dione.
What is the SMILES notation for 3-[[2-(1,3-benzodioxol-5-ylmethyl)-1H-indol-3-yl]methyl]-1-methylpiperazine-2,5-dione?
The canonical SMILES for 3-[[2-(1,3-benzodioxol-5-ylmethyl)-1H-indol-3-yl]methyl]-1-methylpiperazine-2,5-dione is CN1CC(=O)NC(Cc2c(Cc3ccc4c(c3)OCO4)[nH]c3ccccc23)C1=O.
What is the InChIKey of 3-[[2-(1,3-benzodioxol-5-ylmethyl)-1H-indol-3-yl]methyl]-1-methylpiperazine-2,5-dione?
The InChIKey is HFTACSBWNUZQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-25-11-21(26)24-18(22(25)27)10-15-14-4-2-3-5-16(14)23-17(15)8-13-6-7-19-20(9-13)29-12-28-19/h2-7,9,18,23H,8,10-12H2,1H3,(H,24,26).
What are the key properties of 3-[[2-(1,3-benzodioxol-5-ylmethyl)-1H-indol-3-yl]methyl]-1-methylpiperazine-2,5-dione?
3-[[2-(1,3-benzodioxol-5-ylmethyl)-1H-indol-3-yl]methyl]-1-methylpiperazine-2,5-dione has a molecular weight of 391.43 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1,3-benzodioxol-5-ylmethyl)-1H-indol-3-yl]methyl]-1-methylpiperazine-2,5-dione is sourced from PubChem (CID 23590409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).