potassium;2-[3-(2-methoxyethoxy)phenyl]-5-nitro-1H-pyrrolo[2,3-b]pyridine;2-methylpropan-2-olate

C20H24KN3O5 — CID 69109687

IUPACpotassium;2-[3-(2-methoxyethoxy)phenyl]-5-nitro-1H-pyrrolo[2,3-b]pyridine;2-methylpropan-2-olate
SMILESCC(C)(C)[O-].COCCOc1cccc(-c2cc3cc([N+](=O)[O-])cnc3[nH]2)c1.[K+]
InChIInChI=1S/C16H15N3O4.C4H9O.K/c1-22-5-6-23-14-4-2-3-11(8-14)15-9-12-7-13(19(20)21)10-17-16(12)18-15;1-4(2,3)5;/h2-4,7-10H,5-6H2,1H3,(H,17,18);1-3H3;/q;-1;+1
InChIKeyPCNIEVYGQDDHNO-UHFFFAOYSA-N
MW425.53 g/mol
LogP0.31
Rot. Bonds6

About potassium;2-[3-(2-methoxyethoxy)phenyl]-5-nitro-1H-pyrrolo[2,3-b]pyridine;2-methylpropan-2-olate

potassium;2-[3-(2-methoxyethoxy)phenyl]-5-nitro-1H-pyrrolo[2,3-b]pyridine;2-methylpropan-2-olate (PubChem CID 69109687) has the molecular formula C20H24KN3O5 and a molecular weight of 425.53 g/mol. Its IUPAC name is potassium;2-[3-(2-methoxyethoxy)phenyl]-5-nitro-1H-pyrrolo[2,3-b]pyridine;2-methylpropan-2-olate.

Molecular Properties

Compound Namepotassium;2-[3-(2-methoxyethoxy)phenyl]-5-nitro-1H-pyrrolo[2,3-b]pyridine;2-methylpropan-2-olate
PubChem CID69109687
Molecular FormulaC20H24KN3O5
Molecular Weight425.53 g/mol
Exact Mass425.14
IUPAC Namepotassium;2-[3-(2-methoxyethoxy)phenyl]-5-nitro-1H-pyrrolo[2,3-b]pyridine;2-methylpropan-2-olate
SMILESCC(C)(C)[O-].COCCOc1cccc(-c2cc3cc([N+](=O)[O-])cnc3[nH]2)c1.[K+]
InChIInChI=1S/C16H15N3O4.C4H9O.K/c1-22-5-6-23-14-4-2-3-11(8-14)15-9-12-7-13(19(20)21)10-17-16(12)18-15;1-4(2,3)5;/h2-4,7-10H,5-6H2,1H3,(H,17,18);1-3H3;/q;-1;+1
InChIKeyPCNIEVYGQDDHNO-UHFFFAOYSA-N
XLogP0.31
TPSA113.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

potassium;2-methylpropan-2-olate;N-[3-(5-nitro-1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]acetamide
CID 158847046
2-[3-(5-nitro-1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]acetamide
CID 151041483
propan-2-yl N-[2-[3-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 11581473
2-(1-methylpyrazol-3-yl)-5-nitro-1H-pyrrolo[2,3-b]pyridine
CID 162474156
1-[3-(2-methoxyethoxy)phenyl]-3-(4-nitrophenyl)urea
CID 68651093
3-cyclopropyl-2-(2-methoxyethoxy)-5-nitropyridine
CID 68620062
2-[4-[3-(2-methoxyethoxy)phenyl]phenyl]propan-2-ylcarbamic acid
CID 90046992
N-[[3-(2-methoxyethoxy)phenyl]methyl]-2-(4-nitrophenyl)acetamide
CID 87005469
5-O-methyl 3-O-[2-[3-(trifluoromethyl)phenoxy]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 13219230
N-[3-(2-methoxyethoxy)phenyl]-2-(4-nitrophenoxy)acetamide
CID 17169805
1-chloro-4-[3-(2-methoxyethoxy)phenyl]benzene
CID 91316664
N-[2-(3-aminophenoxy)ethyl]-3-methyl-5-nitropyridin-2-amine
CID 63237716

Frequently Asked Questions

What is the IUPAC name of potassium;2-[3-(2-methoxyethoxy)phenyl]-5-nitro-1H-pyrrolo[2,3-b]pyridine;2-methylpropan-2-olate?
The IUPAC name of potassium;2-[3-(2-methoxyethoxy)phenyl]-5-nitro-1H-pyrrolo[2,3-b]pyridine;2-methylpropan-2-olate (CID 69109687) is potassium;2-[3-(2-methoxyethoxy)phenyl]-5-nitro-1H-pyrrolo[2,3-b]pyridine;2-methylpropan-2-olate.
What is the SMILES notation for potassium;2-[3-(2-methoxyethoxy)phenyl]-5-nitro-1H-pyrrolo[2,3-b]pyridine;2-methylpropan-2-olate?
The canonical SMILES for potassium;2-[3-(2-methoxyethoxy)phenyl]-5-nitro-1H-pyrrolo[2,3-b]pyridine;2-methylpropan-2-olate is CC(C)(C)[O-].COCCOc1cccc(-c2cc3cc([N+](=O)[O-])cnc3[nH]2)c1.[K+].
What is the InChIKey of potassium;2-[3-(2-methoxyethoxy)phenyl]-5-nitro-1H-pyrrolo[2,3-b]pyridine;2-methylpropan-2-olate?
The InChIKey is PCNIEVYGQDDHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4.C4H9O.K/c1-22-5-6-23-14-4-2-3-11(8-14)15-9-12-7-13(19(20)21)10-17-16(12)18-15;1-4(2,3)5;/h2-4,7-10H,5-6H2,1H3,(H,17,18);1-3H3;/q;-1;+1.
What are the key properties of potassium;2-[3-(2-methoxyethoxy)phenyl]-5-nitro-1H-pyrrolo[2,3-b]pyridine;2-methylpropan-2-olate?
potassium;2-[3-(2-methoxyethoxy)phenyl]-5-nitro-1H-pyrrolo[2,3-b]pyridine;2-methylpropan-2-olate has a molecular weight of 425.53 g/mol, XLogP of 0.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;2-[3-(2-methoxyethoxy)phenyl]-5-nitro-1H-pyrrolo[2,3-b]pyridine;2-methylpropan-2-olate is sourced from PubChem (CID 69109687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).