sodium;4-[3-(1H-imidazol-5-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-(1H-imidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;methane;hydroxide

C44H47N10NaO3S — CID 160663958

IUPACsodium;4-[3-(1H-imidazol-5-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-(1H-imidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;methane;hydroxide
SMILESC.C.CN(C)c1ccc(-c2cnc3[nH]cc(-c4cnc[nH]4)c3c2)cc1.CN(C)c1ccc(-c2cnc3c(c2)c(-c2cnc[nH]2)cn3OOSc2ccccc2)cc1.[Na+].[OH-]
InChIInChI=1S/C24H21N5O2S.C18H17N5.2CH4.Na.H2O/c1-28(2)19-10-8-17(9-11-19)18-12-21-22(23-14-25-16-27-23)15-29(24(21)26-13-18)30-31-32-20-6-4-3-5-7-20;1-23(2)14-5-3-12(4-6-14)13-7-15-16(17-10-19-11-22-17)9-21-18(15)20-8-13;;;;/h3-16H,1-2H3,(H,25,27);3-11H,1-2H3,(H,19,22)(H,20,21);2*1H4;;1H2/q;;;;+1;/p-1
InChIKeyRMAUBHRABWKLBW-UHFFFAOYSA-M
MW818.98 g/mol
LogP7.01
Rot. Bonds10

About sodium;4-[3-(1H-imidazol-5-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-(1H-imidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;methane;hydroxide

sodium;4-[3-(1H-imidazol-5-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-(1H-imidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;methane;hydroxide (PubChem CID 160663958) has the molecular formula C44H47N10NaO3S and a molecular weight of 818.98 g/mol. Its IUPAC name is sodium;4-[3-(1H-imidazol-5-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-(1H-imidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;methane;hydroxide.

Molecular Properties

Compound Namesodium;4-[3-(1H-imidazol-5-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-(1H-imidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;methane;hydroxide
PubChem CID160663958
Molecular FormulaC44H47N10NaO3S
Molecular Weight818.98 g/mol
Exact Mass818.35
IUPAC Namesodium;4-[3-(1H-imidazol-5-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-(1H-imidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;methane;hydroxide
SMILESC.C.CN(C)c1ccc(-c2cnc3[nH]cc(-c4cnc[nH]4)c3c2)cc1.CN(C)c1ccc(-c2cnc3c(c2)c(-c2cnc[nH]2)cn3OOSc2ccccc2)cc1.[Na+].[OH-]
InChIInChI=1S/C24H21N5O2S.C18H17N5.2CH4.Na.H2O/c1-28(2)19-10-8-17(9-11-19)18-12-21-22(23-14-25-16-27-23)15-29(24(21)26-13-18)30-31-32-20-6-4-3-5-7-20;1-23(2)14-5-3-12(4-6-14)13-7-15-16(17-10-19-11-22-17)9-21-18(15)20-8-13;;;;/h3-16H,1-2H3,(H,25,27);3-11H,1-2H3,(H,19,22)(H,20,21);2*1H4;;1H2/q;;;;+1;/p-1
InChIKeyRMAUBHRABWKLBW-UHFFFAOYSA-M
XLogP7.01
TPSA158.80 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.98
LogP ≤ 57.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze sodium;4-[3-(1H-imidazol-5-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-(1H-imidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;methane;hydroxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium;4-[3-(1H-imidazol-5-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-(1H-imidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;methane;hydroxide?
The IUPAC name of sodium;4-[3-(1H-imidazol-5-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-(1H-imidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;methane;hydroxide (CID 160663958) is sodium;4-[3-(1H-imidazol-5-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-(1H-imidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;methane;hydroxide.
What is the SMILES notation for sodium;4-[3-(1H-imidazol-5-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-(1H-imidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;methane;hydroxide?
The canonical SMILES for sodium;4-[3-(1H-imidazol-5-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-(1H-imidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;methane;hydroxide is C.C.CN(C)c1ccc(-c2cnc3[nH]cc(-c4cnc[nH]4)c3c2)cc1.CN(C)c1ccc(-c2cnc3c(c2)c(-c2cnc[nH]2)cn3OOSc2ccccc2)cc1.[Na+].[OH-].
What is the InChIKey of sodium;4-[3-(1H-imidazol-5-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-(1H-imidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;methane;hydroxide?
The InChIKey is RMAUBHRABWKLBW-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H21N5O2S.C18H17N5.2CH4.Na.H2O/c1-28(2)19-10-8-17(9-11-19)18-12-21-22(23-14-25-16-27-23)15-29(24(21)26-13-18)30-31-32-20-6-4-3-5-7-20;1-23(2)14-5-3-12(4-6-14)13-7-15-16(17-10-19-11-22-17)9-21-18(15)20-8-13;;;;/h3-16H,1-2H3,(H,25,27);3-11H,1-2H3,(H,19,22)(H,20,21);2*1H4;;1H2/q;;;;+1;/p-1.
What are the key properties of sodium;4-[3-(1H-imidazol-5-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-(1H-imidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;methane;hydroxide?
sodium;4-[3-(1H-imidazol-5-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-(1H-imidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;methane;hydroxide has a molecular weight of 818.98 g/mol, XLogP of 7.01, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-[3-(1H-imidazol-5-yl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[3-(1H-imidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;methane;hydroxide is sourced from PubChem (CID 160663958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).