3-(1-(3-(Dimethylamino)propyl)-1H-indol-3-yl)-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione

C₂₅H₂₄N₄O₂CAS 133052-90-1412.49 g/mol

Open in Covalent MOL file

Alkene Amide Lactam Tertiary amine

Properties

Molecular formula: C₂₅H₂₄N₄O₂
Molar mass: 412.49 g/mol
Exact mass: 412.1899 Da
Melting point: 280 °C (decomposes)
logP: 3.64Crippen estimate
Polar surface area: 70.1 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 6

Hazards

Warning

H302 Harmful if swallowed100% of notifiers

Aggregated from 38 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number

133052-90-1

SMILES

CN(C)CCCN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CNC5=CC=CC=C54

InChIKey

QMGUOJYZJKLOLH-UHFFFAOYSA-N

InChI

InChI=1S/C25H24N4O2/c1-28(2)12-7-13-29-15-19(17-9-4-6-11-21(17)29)23-22(24(30)27-25(23)31)18-14-26-20-10-5-3-8-16(18)20/h3-6,8-11,14-15,26H,7,12-13H2,1-2H3,(H,27,30,31)

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.50 (br s, 1H), 8.10 (br s, 1H), 7.65 (dd, J = 7.9, 1.2 Hz, 1H), 7.65 (dd, J = 7.9, 1.2 Hz, 1H), 7.40 (dd, J = 8.1, 1.0 Hz, 1H), 7.40 (dd, J = 8.1, 1.0 Hz, 1H), 7.27 (s, 1H), 7.27 (s, 1H), 7.19 (m, J = 8.1, 7.1, 1.2 Hz, 1H), 7.19 (m, J = 8.1, 7.1, 1.2 Hz, 1H), 7.12 (m, J = 7.9, 7.1, 1.0 Hz, 1H), 7.12 (m, J = 7.9, 7.1, 1.0 Hz, 1H), 3.95 (t, J = 7.0 Hz, 2H), 2.45 (t, J = 7.0 Hz, 2H), 2.22 (s, 6H), 1.99 (quint, J = 7.0 Hz, 2H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 169.5, 169.5, 135.8, 135.8, 133.0, 133.0, 125.6, 125.6, 122.0, 122.0, 121.9, 121.9, 120.8, 120.8, 119.8, 119.8, 111.7, 111.7, 111.1, 111.1, 59.3, 47.2, 42.6, 31.2.

[M + H]+

[M + H]+ Calcd for C25H25N4O2 413.1972

[M + Na]+

[M + Na]+ Calcd for C25H24N4NaO2 435.1791

[M − H]−

[M − H]− Calcd for C25H23N4O2 411.1826

Elemental analysis

Anal. Calcd for C25H24N4O2: C, 72.80; H, 5.86; N, 13.58.

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

10 names

Bim-1
1H-Pyrrole-2,5-dione, 3-[1-[3-(dimethylamino)propyl]-1H-indol-3-yl]-4-(1H-indol-3-yl)-
3-[1-[3-(Dimethylamino)propyl]-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione
GF 109203X
Go 6850
Bisindolylmaleimide I
BIM 1
Bis(indolyl)maleimide 1
GF 109203
3-[1-[3-(Dimethylamino)propyl]-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrol-2,5-dione

Work with 3-(1-(3-(Dimethylamino)propyl)-1H-indol-3-yl)-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Sotrastaurin425637-18-948 % similar Bisindolylmaleimide V113963-68-142 % similar 3-(2,4-Dichlorophenyl)-4-(1-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione280744-09-437 % similar 3-Acetylindole703-80-036 % similar Gramine87-52-536 % similar Enzastaurin170364-57-536 % similar Methyl indolyl-3-glyoxylate18372-22-035 % similar Ethyl indole-3-carboxylate776-41-035 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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