chempirical

Orantinib

C18H18N2O3CAS 252916-29-3310.35 g/mol

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NHONHOHO
AlkeneCarboxylic acid

Properties

Molecular formula
C18H18N2O3
Molar mass
310.35 g/mol
Exact mass
310.1317 Da
Melting point
252–254 °C
logP
3.79Crippen estimate
Polar surface area
85.7 Ų
H-bond donors / acceptors
3 / 2
Rotatable bonds
4

Identifiers

CAS number
252916-29-3
SMILES
Cc1[nH]c(C=C2C(O)=Nc3ccccc32)c(C)c1CCC(=O)O
InChIKey
NHFDRBXTEDBWCZ-UHFFFAOYSA-N
InChI
InChI=1S/C18H18N2O3/c1-10-12(7-8-17(21)22)11(2)19-16(10)9-14-13-5-3-4-6-15(13)20-18(14)23/h3-6,9,19H,7-8H2,1-2H3,(H,20,23)(H,21,22)

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Names and synonyms

8 names
  • 1H-Pyrrole-3-propanoic acid, 5-[(1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl-
  • 5-[(1,2-Dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-propanoic acid
  • SU 6668
  • 3-[2,4-Dimethyl-5-[(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propionic acid
  • TSU 68
  • 3-[4-(2-Carboxyethyl)-3,5-dimethylpyrrol-2-methylidenyl]-2-indolinone
  • NSC 702827
  • 3-[2,4-Dimethyl-5-(2-oxo-1,2-dihydroindol-3-ylidenemethyl)-1H-pyrrol-3-yl]propionic acid

Work with Orantinib

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

2-[(1,2-Dihydro-2-oxo-3H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-propanoic acid215543-92-368 % similar Semaxinib204005-46-948 % similar Sunitinib557795-19-439 % similar (3Z)-5-[[(2,6-Dichlorophenyl)methyl]sulfonyl]-3-[[3,5-dimethyl-4-[[(2R)-2-(1-pyrrolidinylmethyl)-1-pyrrolidinyl]carbonyl]-1H-pyrrol-2-yl]methylene]-1,3-dihydro-2H-indol-2-one477575-56-737 % similar 2-Methyl-1H-indole-3-acetic acid1912-43-236 % similar 1H-Indole-3-propanoic acid830-96-633 % similar 1H-Benzimidazole-2-propanoic acid23249-97-032 % similar 3-(4-Methylphenyl)propionic acid1505-50-632 % similar

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

Same formula

Vegf receptor 2 kinase inhibitor I15966-93-5 5-(Phenylmethoxy)tryptophan6383-70-6

Elsewhere

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