sodium 2,3,3-trimethyl-5-[4-(oxidoperoxysulfanylmethoxy)phenyl]pyrrolo[2,3-b]pyridine

C17H17N2NaO4S — CID 59035383

IUPACsodium 2,3,3-trimethyl-5-[4-(oxidoperoxysulfanylmethoxy)phenyl]pyrrolo[2,3-b]pyridine
SMILESCC1=Nc2ncc(-c3ccc(OCSOO[O-])cc3)cc2C1(C)C.[Na+]
InChIInChI=1S/C17H18N2O4S.Na/c1-11-17(2,3)15-8-13(9-18-16(15)19-11)12-4-6-14(7-5-12)21-10-24-23-22-20;/h4-9,20H,10H2,1-3H3;/q;+1/p-1
InChIKeyTVZRTIZHGCTYEJ-UHFFFAOYSA-M
MW368.39 g/mol
LogP0.34
Rot. Bonds6

About sodium 2,3,3-trimethyl-5-[4-(oxidoperoxysulfanylmethoxy)phenyl]pyrrolo[2,3-b]pyridine

sodium 2,3,3-trimethyl-5-[4-(oxidoperoxysulfanylmethoxy)phenyl]pyrrolo[2,3-b]pyridine (PubChem CID 59035383) has the molecular formula C17H17N2NaO4S and a molecular weight of 368.39 g/mol. Its IUPAC name is sodium 2,3,3-trimethyl-5-[4-(oxidoperoxysulfanylmethoxy)phenyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Namesodium 2,3,3-trimethyl-5-[4-(oxidoperoxysulfanylmethoxy)phenyl]pyrrolo[2,3-b]pyridine
PubChem CID59035383
Molecular FormulaC17H17N2NaO4S
Molecular Weight368.39 g/mol
Exact Mass368.08
IUPAC Namesodium 2,3,3-trimethyl-5-[4-(oxidoperoxysulfanylmethoxy)phenyl]pyrrolo[2,3-b]pyridine
SMILESCC1=Nc2ncc(-c3ccc(OCSOO[O-])cc3)cc2C1(C)C.[Na+]
InChIInChI=1S/C17H18N2O4S.Na/c1-11-17(2,3)15-8-13(9-18-16(15)19-11)12-4-6-14(7-5-12)21-10-24-23-22-20;/h4-9,20H,10H2,1-3H3;/q;+1/p-1
InChIKeyTVZRTIZHGCTYEJ-UHFFFAOYSA-M
XLogP0.34
TPSA76.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 2,3,3-trimethyl-5-[4-(oxidoperoxysulfanylmethoxy)phenyl]pyrrolo[2,3-b]pyridine with MolForge

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

Launch Full Analysis

Related Compounds

2-Pyridinamine, 4-(4-methoxyphenyl)-
CID 82397500
N'-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine
CID 155545318
N'-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-N'-(5-methyl-2-pyridinyl)ethane-1,2-diamine
CID 155552955
4-[6-Amino-5-(4-hydroxyphenyl)-4-methoxy-3-pyridinyl]phenol
CID 122531757
4-(4-Methoxy-2-methylphenyl)pyridin-2-amine
CID 50967843
3-{[(3S*,4R*)-3-(dimethylamino)-4-(4-methoxyphenyl)-1-pyrrolidinyl]methyl}-2-pyridinamine
CID 70769135
2-[4-(4-Methoxyphenyl)-2-pyridinyl]guanidine
CID 145949505
2-[4-(3-Methoxyphenyl)-2-pyridinyl]guanidine
CID 145971474
2-[5-(4-Methoxyphenyl)-2-pyridinyl]guanidine
CID 145973358
5-(4-Methoxyphenyl)-4-methylpyridin-2-amine
CID 11390248
3-(4-Methoxyphenyl)-4-(2-pyridinyl)-2-pyrrolidinimine
CID 364693
N-methyl-5-(4-propoxyphenyl)-N-(trifluoromethyl)pyridin-2-amine
CID 14942338

Frequently Asked Questions

What is the IUPAC name of sodium 2,3,3-trimethyl-5-[4-(oxidoperoxysulfanylmethoxy)phenyl]pyrrolo[2,3-b]pyridine?
The IUPAC name of sodium 2,3,3-trimethyl-5-[4-(oxidoperoxysulfanylmethoxy)phenyl]pyrrolo[2,3-b]pyridine (CID 59035383) is sodium 2,3,3-trimethyl-5-[4-(oxidoperoxysulfanylmethoxy)phenyl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for sodium 2,3,3-trimethyl-5-[4-(oxidoperoxysulfanylmethoxy)phenyl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for sodium 2,3,3-trimethyl-5-[4-(oxidoperoxysulfanylmethoxy)phenyl]pyrrolo[2,3-b]pyridine is CC1=Nc2ncc(-c3ccc(OCSOO[O-])cc3)cc2C1(C)C.[Na+].
What is the InChIKey of sodium 2,3,3-trimethyl-5-[4-(oxidoperoxysulfanylmethoxy)phenyl]pyrrolo[2,3-b]pyridine?
The InChIKey is TVZRTIZHGCTYEJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H18N2O4S.Na/c1-11-17(2,3)15-8-13(9-18-16(15)19-11)12-4-6-14(7-5-12)21-10-24-23-22-20;/h4-9,20H,10H2,1-3H3;/q;+1/p-1.
What are the key properties of sodium 2,3,3-trimethyl-5-[4-(oxidoperoxysulfanylmethoxy)phenyl]pyrrolo[2,3-b]pyridine?
sodium 2,3,3-trimethyl-5-[4-(oxidoperoxysulfanylmethoxy)phenyl]pyrrolo[2,3-b]pyridine has a molecular weight of 368.39 g/mol, XLogP of 0.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,3,3-trimethyl-5-[4-(oxidoperoxysulfanylmethoxy)phenyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 59035383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).