Metabolite BIBF 1053

Name

BIBF 1053

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

3TK2E45UHG

CAS number

Not Available

Weight

Average: 525.609
Monoisotopic: 525.237604498

Chemical Formula

C₃₀H₃₁N₅O₄

InChI Key

STMBVXYQKYKAOW-DQSJHHFOSA-N

InChI

InChI=1S/C30H31N5O4/c1-34(26(36)19-35-16-14-31-15-17-35)23-11-9-22(10-12-23)32-28(20-6-4-3-5-7-20)27-24-13-8-21(30(38)39-2)18-25(24)33-29(27)37/h3-13,18,31-32H,14-17,19H2,1-2H3,(H,33,37)/b28-27-

IUPAC Name

methyl (3Z)-3-[({4-[N-methyl-2-(piperazin-1-yl)acetamido]phenyl}amino)(phenyl)methylidene]-2-oxo-2,3-dihydro-1H-indole-6-carboxylate

SMILES

COC(=O)C1=CC=C2C(NC(=O)\C2=C(/NC2=CC=C(C=C2)N(C)C(=O)CN2CCNCC2)C2=CC=CC=C2)=C1

Reactions

Nintedanib

BIBF 1053
- BIBF 1053
  
  Nintedanib M4 Metabolite

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0000290000-a0f8ad8aae6225b06746
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-056u-1001690000-39971ca6b1bdbc7083b8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-006x-0006950000-5ae38d457f052e816991
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01ox-1102910000-02dd18d46f02a926f766
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fvj-9613510000-a4f8ee4adb56b6af5db7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-1009810000-7fb02c3f8f0bcb8c98fb

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	215.43925	predicted	DeepCCS 1.0 (2019)
[M+H]+	217.83482	predicted	DeepCCS 1.0 (2019)
[M+Na]+	223.74773	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 11565555

Predicted Properties

Property	Value	Source
Water Solubility	0.0234 mg/mL	ALOGPS
logP	2.85	ALOGPS
logP	2.32	Chemaxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	10.86	Chemaxon
pKa (Strongest Basic)	8.91	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	6	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	103.01 Å²	Chemaxon
Rotatable Bond Count	8	Chemaxon
Refractivity	153.8 m³·mol^-1	Chemaxon
Polarizability	57.27 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite BIBF 1053

Structure for BIBF 1053

Collision Cross Sections (CCS)