chempirical

Enzastaurin

C32H29N5O2CAS 170364-57-5515.62 g/mol

Open in Covalent MOL file
NNNNONHO
AlkeneTertiary amine

Properties

Molecular formula
C32H29N5O2
Molar mass
515.62 g/mol
Exact mass
515.2321 Da
Melting point
154–156 °C
logP
5.77Crippen estimate
Polar surface area
75.7 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
5

Identifiers

CAS number
170364-57-5
SMILES
Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)N=C2O)c2ccccc21
InChIKey
AXRCEOKUDYDWLF-UHFFFAOYSA-N
InChI
InChI=1S/C32H29N5O2/c1-35-19-25(23-9-2-4-11-27(23)35)29-30(32(39)34-31(29)38)26-20-37(28-12-5-3-10-24(26)28)22-13-16-36(17-14-22)18-21-8-6-7-15-33-21/h2-12,15,19-20,22H,13-14,16-18H2,1H3,(H,34,38,39)

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Names and synonyms

5 names
  • 1H-Pyrrole-2,5-dione, 3-(1-methyl-1H-indol-3-yl)-4-[1-[1-(2-pyridinylmethyl)-4-piperidinyl]-1H-indol-3-yl]-
  • 3-(1-Methyl-1H-indol-3-yl)-4-[1-[1-(2-pyridinylmethyl)-4-piperidinyl]-1H-indol-3-yl]-1H-pyrrole-2,5-dione
  • 3-(1-Methyl-1H-indol-3-yl)-4-[1-[1-[(pyridin-2-yl)methyl]piperidin-4-yl]-1H-indol-3-yl]pyrrole-2,5-dione
  • 3-(1-Methylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione
  • DB 102

Work with Enzastaurin

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

3-(2,4-Dichlorophenyl)-4-(1-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione280744-09-453 % similar Bim-1133052-90-141 % similar 1-Methyl-D-tryptophan110117-83-432 % similar 1-Methyl-L-tryptophan21339-55-932 % similar Ramosetron hydrochloride132907-72-332 % similar Sotrastaurin425637-18-932 % similar Tpen16858-02-931 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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