Metabolite Nintedanib M4 Metabolite

Name
Nintedanib M4 Metabolite
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
GZ544M4ZP6
CAS number
Not Available
Weight
Average: 511.582
Monoisotopic: 511.221954434
Chemical Formula
C29H29N5O4
InChI Key
AJHQASOPCNAARF-RQZHXJHFSA-N
InChI
InChI=1S/C29H29N5O4/c1-33(25(35)18-34-15-13-30-14-16-34)22-10-8-21(9-11-22)31-27(19-5-3-2-4-6-19)26-23-12-7-20(29(37)38)17-24(23)32-28(26)36/h2-12,17,30-31H,13-16,18H2,1H3,(H,32,36)(H,37,38)/b27-26-
IUPAC Name
(3Z)-3-[({4-[N-methyl-2-(piperazin-1-yl)acetamido]phenyl}amino)(phenyl)methylidene]-2-oxo-2,3-dihydro-1H-indole-6-carboxylic acid
SMILES
CN(C(=O)CN1CCNCC1)C1=CC=C(N\C(=C2/C(=O)NC3=CC(=CC=C23)C(O)=O)C2=CC=CC=C2)C=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0000190000-8f12a7ca22867c92fa6b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0003980000-e7d4440053a48c29509d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0100490000-2509a287c209d2824720
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03y3-1001930000-a933cb39c5cf0fd80ff9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01p9-7529520000-dd0ecae936a7005df8dc
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-2106900000-5e473f567d08aaa6714f
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-210.35722
predicted
DeepCCS 1.0 (2019)
[M+H]+212.75279
predicted
DeepCCS 1.0 (2019)
[M+Na]+219.15904
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0274 mg/mLALOGPS
logP1.99ALOGPS
logP-0.41Chemaxon
logS-4.3ALOGPS
pKa (Strongest Acidic)3.82Chemaxon
pKa (Strongest Basic)8.91Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area114.01 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity149.03 m3·mol-1Chemaxon
Polarizability55.01 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon