9-methyl-9-oxido-3-[(E)-2-[(3-pyrimidin-5-yl-2-pyridinyl)oxy]ethenyl]pyrido[2,3-b]indol-9-ium

C23H17N5O2 — CID 90676357

IUPAC9-methyl-9-oxido-3-[(E)-2-[(3-pyrimidin-5-yl-2-pyridinyl)oxy]ethenyl]pyrido[2,3-b]indol-9-ium
SMILESC[N+]1([O-])c2ccccc2-c2cc(/C=C/Oc3ncccc3-c3cncnc3)cnc21
InChIInChI=1S/C23H17N5O2/c1-28(29)21-7-3-2-5-19(21)20-11-16(12-27-22(20)28)8-10-30-23-18(6-4-9-26-23)17-13-24-15-25-14-17/h2-15H,1H3/b10-8+
InChIKeyJIBUJZSHYBDUPZ-CSKARUKUSA-N
MW395.42 g/mol
LogP4.73
Rot. Bonds4

About 9-methyl-9-oxido-3-[(E)-2-[(3-pyrimidin-5-yl-2-pyridinyl)oxy]ethenyl]pyrido[2,3-b]indol-9-ium

9-methyl-9-oxido-3-[(E)-2-[(3-pyrimidin-5-yl-2-pyridinyl)oxy]ethenyl]pyrido[2,3-b]indol-9-ium (PubChem CID 90676357) has the molecular formula C23H17N5O2 and a molecular weight of 395.42 g/mol. Its IUPAC name is 9-methyl-9-oxido-3-[(E)-2-[(3-pyrimidin-5-yl-2-pyridinyl)oxy]ethenyl]pyrido[2,3-b]indol-9-ium.

Molecular Properties

Compound Name9-methyl-9-oxido-3-[(E)-2-[(3-pyrimidin-5-yl-2-pyridinyl)oxy]ethenyl]pyrido[2,3-b]indol-9-ium
PubChem CID90676357
Molecular FormulaC23H17N5O2
Molecular Weight395.42 g/mol
Exact Mass395.14
IUPAC Name9-methyl-9-oxido-3-[(E)-2-[(3-pyrimidin-5-yl-2-pyridinyl)oxy]ethenyl]pyrido[2,3-b]indol-9-ium
SMILESC[N+]1([O-])c2ccccc2-c2cc(/C=C/Oc3ncccc3-c3cncnc3)cnc21
InChIInChI=1S/C23H17N5O2/c1-28(29)21-7-3-2-5-19(21)20-11-16(12-27-22(20)28)8-10-30-23-18(6-4-9-26-23)17-13-24-15-25-14-17/h2-15H,1H3/b10-8+
InChIKeyJIBUJZSHYBDUPZ-CSKARUKUSA-N
XLogP4.73
TPSA83.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 9-methyl-9-oxido-3-[(E)-2-[(3-pyrimidin-5-yl-2-pyridinyl)oxy]ethenyl]pyrido[2,3-b]indol-9-ium 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 9-methyl-9-oxido-3-[(E)-2-[(3-pyrimidin-5-yl-2-pyridinyl)oxy]ethenyl]pyrido[2,3-b]indol-9-ium?
The IUPAC name of 9-methyl-9-oxido-3-[(E)-2-[(3-pyrimidin-5-yl-2-pyridinyl)oxy]ethenyl]pyrido[2,3-b]indol-9-ium (CID 90676357) is 9-methyl-9-oxido-3-[(E)-2-[(3-pyrimidin-5-yl-2-pyridinyl)oxy]ethenyl]pyrido[2,3-b]indol-9-ium.
What is the SMILES notation for 9-methyl-9-oxido-3-[(E)-2-[(3-pyrimidin-5-yl-2-pyridinyl)oxy]ethenyl]pyrido[2,3-b]indol-9-ium?
The canonical SMILES for 9-methyl-9-oxido-3-[(E)-2-[(3-pyrimidin-5-yl-2-pyridinyl)oxy]ethenyl]pyrido[2,3-b]indol-9-ium is C[N+]1([O-])c2ccccc2-c2cc(/C=C/Oc3ncccc3-c3cncnc3)cnc21.
What is the InChIKey of 9-methyl-9-oxido-3-[(E)-2-[(3-pyrimidin-5-yl-2-pyridinyl)oxy]ethenyl]pyrido[2,3-b]indol-9-ium?
The InChIKey is JIBUJZSHYBDUPZ-CSKARUKUSA-N. The full InChI is InChI=1S/C23H17N5O2/c1-28(29)21-7-3-2-5-19(21)20-11-16(12-27-22(20)28)8-10-30-23-18(6-4-9-26-23)17-13-24-15-25-14-17/h2-15H,1H3/b10-8+.
What are the key properties of 9-methyl-9-oxido-3-[(E)-2-[(3-pyrimidin-5-yl-2-pyridinyl)oxy]ethenyl]pyrido[2,3-b]indol-9-ium?
9-methyl-9-oxido-3-[(E)-2-[(3-pyrimidin-5-yl-2-pyridinyl)oxy]ethenyl]pyrido[2,3-b]indol-9-ium has a molecular weight of 395.42 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-9-oxido-3-[(E)-2-[(3-pyrimidin-5-yl-2-pyridinyl)oxy]ethenyl]pyrido[2,3-b]indol-9-ium is sourced from PubChem (CID 90676357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).