3-[(9-methylpyrido[3,4-b]indol-3-yl)methylidenehydrazinylidene]-1H-indol-2-one

C21H15N5O — CID 175422623

IUPAC3-[(9-methylpyrido[3,4-b]indol-3-yl)methylidenehydrazinylidene]-1H-indol-2-one
SMILESCn1c2ccccc2c2cc(C=NN=C3C(=O)Nc4ccccc43)ncc21
InChIInChI=1S/C21H15N5O/c1-26-18-9-5-3-6-14(18)16-10-13(22-12-19(16)26)11-23-25-20-15-7-2-4-8-17(15)24-21(20)27/h2-12H,1H3,(H,24,25,27)
InChIKeyQUUWTKQKYQMERO-UHFFFAOYSA-N
MW353.39 g/mol
LogP3.50
Rot. Bonds2

About 3-[(9-methylpyrido[3,4-b]indol-3-yl)methylidenehydrazinylidene]-1H-indol-2-one

3-[(9-methylpyrido[3,4-b]indol-3-yl)methylidenehydrazinylidene]-1H-indol-2-one (PubChem CID 175422623) has the molecular formula C21H15N5O and a molecular weight of 353.39 g/mol. Its IUPAC name is 3-[(9-methylpyrido[3,4-b]indol-3-yl)methylidenehydrazinylidene]-1H-indol-2-one.

Molecular Properties

Compound Name3-[(9-methylpyrido[3,4-b]indol-3-yl)methylidenehydrazinylidene]-1H-indol-2-one
PubChem CID175422623
Molecular FormulaC21H15N5O
Molecular Weight353.39 g/mol
Exact Mass353.13
IUPAC Name3-[(9-methylpyrido[3,4-b]indol-3-yl)methylidenehydrazinylidene]-1H-indol-2-one
SMILESCn1c2ccccc2c2cc(C=NN=C3C(=O)Nc4ccccc43)ncc21
InChIInChI=1S/C21H15N5O/c1-26-18-9-5-3-6-14(18)16-10-13(22-12-19(16)26)11-23-25-20-15-7-2-4-8-17(15)24-21(20)27/h2-12H,1H3,(H,24,25,27)
InChIKeyQUUWTKQKYQMERO-UHFFFAOYSA-N
XLogP3.50
TPSA71.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(9-methylpyrido[3,4-b]indol-3-yl)methylidenehydrazinylidene]-1H-indol-2-one?
The IUPAC name of 3-[(9-methylpyrido[3,4-b]indol-3-yl)methylidenehydrazinylidene]-1H-indol-2-one (CID 175422623) is 3-[(9-methylpyrido[3,4-b]indol-3-yl)methylidenehydrazinylidene]-1H-indol-2-one.
What is the SMILES notation for 3-[(9-methylpyrido[3,4-b]indol-3-yl)methylidenehydrazinylidene]-1H-indol-2-one?
The canonical SMILES for 3-[(9-methylpyrido[3,4-b]indol-3-yl)methylidenehydrazinylidene]-1H-indol-2-one is Cn1c2ccccc2c2cc(C=NN=C3C(=O)Nc4ccccc43)ncc21.
What is the InChIKey of 3-[(9-methylpyrido[3,4-b]indol-3-yl)methylidenehydrazinylidene]-1H-indol-2-one?
The InChIKey is QUUWTKQKYQMERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O/c1-26-18-9-5-3-6-14(18)16-10-13(22-12-19(16)26)11-23-25-20-15-7-2-4-8-17(15)24-21(20)27/h2-12H,1H3,(H,24,25,27).
What are the key properties of 3-[(9-methylpyrido[3,4-b]indol-3-yl)methylidenehydrazinylidene]-1H-indol-2-one?
3-[(9-methylpyrido[3,4-b]indol-3-yl)methylidenehydrazinylidene]-1H-indol-2-one has a molecular weight of 353.39 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(9-methylpyrido[3,4-b]indol-3-yl)methylidenehydrazinylidene]-1H-indol-2-one is sourced from PubChem (CID 175422623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).