Metabolite Indapamide metabolite M6

Name

Indapamide metabolite M6

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 399.849
Monoisotopic: 399.065569098

Chemical Formula

C₁₆H₁₈ClN₃O₅S

InChI Key

CZPZKXRBEJAROA-UHFFFAOYSA-N

InChI

InChI=1S/C16H18ClN3O5S/c1-8-6-10-12(4-5-13(21)15(10)22)20(8)19-16(23)9-2-3-11(17)14(7-9)26(18,24)25/h2-5,7-8,13,15,21-22H,6H2,1H3,(H,19,23)(H2,18,24,25)

IUPAC Name

4-chloro-N-(4,5-dihydroxy-2-methyl-2,3,4,5-tetrahydro-1H-indol-1-yl)-3-sulfamoylbenzamide

SMILES

CC1CC2=C(C=CC(O)C2O)N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O

Reactions

Indapamide

Indapamide epoxide intermediate
- Indapamide epoxide intermediate
  
  Indapamide metabolite M6
- Indapamide epoxide intermediate
  
  Indapamide glutathione conjugate M7

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0gb9-0903800000-ec9b4b00e31e9b2920e6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0009000000-efc23c91dd9ccecae806
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014j-1902000000-ac26a7d7301bdb7acda7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0gba-0903200000-5968eb7edfdc3663d793
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0gbi-0956100000-c68fbcb431476bea8569
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9303000000-6cb847b4ff70a4996bf3

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	184.2503	predicted	DeepCCS 1.0 (2019)
[M+H]+	186.60832	predicted	DeepCCS 1.0 (2019)
[M+Na]+	193.3991	predicted	DeepCCS 1.0 (2019)

External Links

ChEBI: 143389

Predicted Properties

Property	Value	Source
Water Solubility	1.78 mg/mL	ALOGPS
logP	0.48	ALOGPS
logP	-0.8	Chemaxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	8.85	Chemaxon
pKa (Strongest Basic)	0.54	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	6	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	132.96 Å²	Chemaxon
Rotatable Bond Count	3	Chemaxon
Refractivity	98.35 m³·mol^-1	Chemaxon
Polarizability	38.44 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Indapamide metabolite M6

Structure for Indapamide metabolite M6

Collision Cross Sections (CCS)