(3R)-3-[[2-(1,3-benzodioxole-5-carbonyl)-1H-indol-3-yl]methyl]-1-methylpiperazine-2,5-dione

C22H19N3O5 — CID 45109887

IUPAC(3R)-3-[[2-(1,3-benzodioxole-5-carbonyl)-1H-indol-3-yl]methyl]-1-methylpiperazine-2,5-dione
SMILESCN1CC(=O)N[C@H](Cc2c(C(=O)c3ccc4c(c3)OCO4)[nH]c3ccccc23)C1=O
InChIInChI=1S/C22H19N3O5/c1-25-10-19(26)23-16(22(25)28)9-14-13-4-2-3-5-15(13)24-20(14)21(27)12-6-7-17-18(8-12)30-11-29-17/h2-8,16,24H,9-11H2,1H3,(H,23,26)/t16-/m1/s1
InChIKeySXWTYPIIBMLMNG-MRXNPFEDSA-N
MW405.41 g/mol
LogP1.63
Rot. Bonds4

About (3R)-3-[[2-(1,3-benzodioxole-5-carbonyl)-1H-indol-3-yl]methyl]-1-methylpiperazine-2,5-dione

(3R)-3-[[2-(1,3-benzodioxole-5-carbonyl)-1H-indol-3-yl]methyl]-1-methylpiperazine-2,5-dione (PubChem CID 45109887) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is (3R)-3-[[2-(1,3-benzodioxole-5-carbonyl)-1H-indol-3-yl]methyl]-1-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[[2-(1,3-benzodioxole-5-carbonyl)-1H-indol-3-yl]methyl]-1-methylpiperazine-2,5-dione
PubChem CID45109887
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC Name(3R)-3-[[2-(1,3-benzodioxole-5-carbonyl)-1H-indol-3-yl]methyl]-1-methylpiperazine-2,5-dione
SMILESCN1CC(=O)N[C@H](Cc2c(C(=O)c3ccc4c(c3)OCO4)[nH]c3ccccc23)C1=O
InChIInChI=1S/C22H19N3O5/c1-25-10-19(26)23-16(22(25)28)9-14-13-4-2-3-5-15(13)24-20(14)21(27)12-6-7-17-18(8-12)30-11-29-17/h2-8,16,24H,9-11H2,1H3,(H,23,26)/t16-/m1/s1
InChIKeySXWTYPIIBMLMNG-MRXNPFEDSA-N
XLogP1.63
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R)-3-[[2-(1,3-benzodioxole-5-carbonyl)-1H-indol-3-yl]methyl]-1-methylpiperazine-2,5-dione with MolForge

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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
methyl 3-[2-(1,3-benzodioxole-5-carbonyl)-1H-indol-3-yl]-2-[(2-chloroacetyl)amino]propanoate
CID 58387236
(3R)-3-[[2-(1,3-benzodioxol-5-ylmethyl)-1H-indol-3-yl]methyl]-1,4-dimethylpiperazine-2,5-dione
CID 163717279
(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
(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;4-hydroxybenzoic acid
CID 46873021
1,3-benzodioxol-5-yl(1H-indol-3-yl)methanone
CID 43161266
(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
(5R)-3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione
CID 41037352
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
1,3-benzodioxol-5-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 110867184
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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-(1,3-benzodioxole-5-carbonyl)-1H-indol-3-yl]methyl]-1-methylpiperazine-2,5-dione?
The IUPAC name of (3R)-3-[[2-(1,3-benzodioxole-5-carbonyl)-1H-indol-3-yl]methyl]-1-methylpiperazine-2,5-dione (CID 45109887) is (3R)-3-[[2-(1,3-benzodioxole-5-carbonyl)-1H-indol-3-yl]methyl]-1-methylpiperazine-2,5-dione.
What is the SMILES notation for (3R)-3-[[2-(1,3-benzodioxole-5-carbonyl)-1H-indol-3-yl]methyl]-1-methylpiperazine-2,5-dione?
The canonical SMILES for (3R)-3-[[2-(1,3-benzodioxole-5-carbonyl)-1H-indol-3-yl]methyl]-1-methylpiperazine-2,5-dione is CN1CC(=O)N[C@H](Cc2c(C(=O)c3ccc4c(c3)OCO4)[nH]c3ccccc23)C1=O.
What is the InChIKey of (3R)-3-[[2-(1,3-benzodioxole-5-carbonyl)-1H-indol-3-yl]methyl]-1-methylpiperazine-2,5-dione?
The InChIKey is SXWTYPIIBMLMNG-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H19N3O5/c1-25-10-19(26)23-16(22(25)28)9-14-13-4-2-3-5-15(13)24-20(14)21(27)12-6-7-17-18(8-12)30-11-29-17/h2-8,16,24H,9-11H2,1H3,(H,23,26)/t16-/m1/s1.
What are the key properties of (3R)-3-[[2-(1,3-benzodioxole-5-carbonyl)-1H-indol-3-yl]methyl]-1-methylpiperazine-2,5-dione?
(3R)-3-[[2-(1,3-benzodioxole-5-carbonyl)-1H-indol-3-yl]methyl]-1-methylpiperazine-2,5-dione has a molecular weight of 405.41 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-(1,3-benzodioxole-5-carbonyl)-1H-indol-3-yl]methyl]-1-methylpiperazine-2,5-dione is sourced from PubChem (CID 45109887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).